N-(4-chloro-3-methylphenyl)-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine

C20H16ClN5O — CID 58624209

IUPACN-(4-chloro-3-methylphenyl)-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESCc1cc(Nc2n[nH]c(-c3cccc(Oc4ccncc4)c3)n2)ccc1Cl
InChIInChI=1S/C20H16ClN5O/c1-13-11-15(5-6-18(13)21)23-20-24-19(25-26-20)14-3-2-4-17(12-14)27-16-7-9-22-10-8-16/h2-12H,1H3,(H2,23,24,25,26)
InChIKeyNFGLEXKBGOAZRO-UHFFFAOYSA-N
MW377.84 g/mol
LogP5.36
Rot. Bonds5

About N-(4-chloro-3-methylphenyl)-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine

N-(4-chloro-3-methylphenyl)-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 58624209) has the molecular formula C20H16ClN5O and a molecular weight of 377.84 g/mol. Its IUPAC name is N-(4-chloro-3-methylphenyl)-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(4-chloro-3-methylphenyl)-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
PubChem CID58624209
Molecular FormulaC20H16ClN5O
Molecular Weight377.84 g/mol
Exact Mass377.10
IUPAC NameN-(4-chloro-3-methylphenyl)-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESCc1cc(Nc2n[nH]c(-c3cccc(Oc4ccncc4)c3)n2)ccc1Cl
InChIInChI=1S/C20H16ClN5O/c1-13-11-15(5-6-18(13)21)23-20-24-19(25-26-20)14-3-2-4-17(12-14)27-16-7-9-22-10-8-16/h2-12H,1H3,(H2,23,24,25,26)
InChIKeyNFGLEXKBGOAZRO-UHFFFAOYSA-N
XLogP5.36
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.84
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methylphenyl)-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-(4-chloro-3-methylphenyl)-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine (CID 58624209) is N-(4-chloro-3-methylphenyl)-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(4-chloro-3-methylphenyl)-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-(4-chloro-3-methylphenyl)-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine is Cc1cc(Nc2n[nH]c(-c3cccc(Oc4ccncc4)c3)n2)ccc1Cl.
What is the InChIKey of N-(4-chloro-3-methylphenyl)-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is NFGLEXKBGOAZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O/c1-13-11-15(5-6-18(13)21)23-20-24-19(25-26-20)14-3-2-4-17(12-14)27-16-7-9-22-10-8-16/h2-12H,1H3,(H2,23,24,25,26).
What are the key properties of N-(4-chloro-3-methylphenyl)-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine?
N-(4-chloro-3-methylphenyl)-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 377.84 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methylphenyl)-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 58624209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).