5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;N,N-dimethyl-4-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine;5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine;5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine — IUPAC name, SMILES, InChIKey & properties

Name: 5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;N,N-dimethyl-4-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine;5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine;5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;N,N-dimethyl-4-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine;5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine;5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine

5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;N,N-dimethyl-4-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine;5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine;5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 159151460) has the molecular formula C97H79ClF3N23O5 and a molecular weight of 1739.30 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;N,N-dimethyl-4-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine;5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine;5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name	5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;N,N-dimethyl-4-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine;5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine;5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine
PubChem CID	159151460
Molecular Formula	C97H79ClF3N23O5
Molecular Weight	1739.30 g/mol
Exact Mass	1737.63
IUPAC Name	5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;N,N-dimethyl-4-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine;5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine;5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine
SMILES	COc1ccc2c(Oc3ccc(Nc4n[nH]c(-c5cccc(Cl)c5)n4)cc3)ccnc2c1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4cc(N(C)C)nc5ccccc45)cc3)n2)c1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4nc(C(F)(F)F)nc(C)c4C)cc3)n2)c1.[C-]#[N+]c1ccc2c(Oc3ccc(-c4nc(Nc5cccc(C)c5)n[nH]4)cc3)ccnc2c1
InChI	InChI=1S/C26H24N6O.C25H18N6O.C24H18ClN5O2.C22H19F3N6O/c1-17-7-6-8-19(15-17)27-26-29-25(30-31-26)18-11-13-20(14-12-18)33-23-16-24(32(2)3)28-22-10-5-4-9-21(22)23;1-16-4-3-5-19(14-16)28-25-29-24(30-31-25)17-6-9-20(10-7-17)32-23-12-13-27-22-15-18(26-2)8-11-21(22)23;1-31-19-9-10-20-21(14-19)26-12-11-22(20)32-18-7-5-17(6-8-18)27-24-28-23(29-30-24)15-3-2-4-16(25)13-15;1-12-5-4-6-16(11-12)27-21-28-18(30-31-21)15-7-9-17(10-8-15)32-19-13(2)14(3)26-20(29-19)22(23,24)25/h4-16H,1-3H3,(H2,27,29,30,31);3-15H,1H3,(H2,28,29,30,31);2-14H,1H3,(H2,27,28,29,30);4-11H,1-3H3,(H2,27,28,30,31)
InChIKey	KJIQOGQJYZKFLN-UHFFFAOYSA-N
XLogP	24.30
TPSA	332.60 Å²
H-Bond Donors	8
H-Bond Acceptors	23
Rotatable Bonds	22
Heavy Atoms	129
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1739.30
LogP ≤ 5	24.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;N,N-dimethyl-4-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine;5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine;5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;N,N-dimethyl-4-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine;5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine;5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine?

The IUPAC name of 5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;N,N-dimethyl-4-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine;5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine;5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine (CID 159151460) is 5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;N,N-dimethyl-4-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine;5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine;5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine.

What is the SMILES notation for 5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;N,N-dimethyl-4-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine;5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine;5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine?

The canonical SMILES for 5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;N,N-dimethyl-4-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine;5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine;5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine is COc1ccc2c(Oc3ccc(Nc4n[nH]c(-c5cccc(Cl)c5)n4)cc3)ccnc2c1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4cc(N(C)C)nc5ccccc45)cc3)n2)c1.Cc1cccc(Nc2n[nH]c(-c3ccc(Oc4nc(C(F)(F)F)nc(C)c4C)cc3)n2)c1.[C-]#[N+]c1ccc2c(Oc3ccc(-c4nc(Nc5cccc(C)c5)n[nH]4)cc3)ccnc2c1.

What is the InChIKey of 5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;N,N-dimethyl-4-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine;5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine;5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine?

The InChIKey is KJIQOGQJYZKFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O.C25H18N6O.C24H18ClN5O2.C22H19F3N6O/c1-17-7-6-8-19(15-17)27-26-29-25(30-31-26)18-11-13-20(14-12-18)33-23-16-24(32(2)3)28-22-10-5-4-9-21(22)23;1-16-4-3-5-19(14-16)28-25-29-24(30-31-25)17-6-9-20(10-7-17)32-23-12-13-27-22-15-18(26-2)8-11-21(22)23;1-31-19-9-10-20-21(14-19)26-12-11-22(20)32-18-7-5-17(6-8-18)27-24-28-23(29-30-24)15-3-2-4-16(25)13-15;1-12-5-4-6-16(11-12)27-21-28-18(30-31-21)15-7-9-17(10-8-15)32-19-13(2)14(3)26-20(29-19)22(23,24)25/h4-16H,1-3H3,(H2,27,29,30,31);3-15H,1H3,(H2,28,29,30,31);2-14H,1H3,(H2,27,28,29,30);4-11H,1-3H3,(H2,27,28,30,31).

What are the key properties of 5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;N,N-dimethyl-4-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine;5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine;5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine?

Where does this data come from?

All data for 5-(3-chlorophenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-1H-1,2,4-triazol-3-amine;N,N-dimethyl-4-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]quinolin-2-amine;5-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine;5-[4-(7-isocyanoquinolin-4-yl)oxyphenyl]-N-(3-methylphenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 159151460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).