5-(4-chlorophenyl)-2-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-amine

C18H15ClN6O2 — CID 127041514

IUPAC5-(4-chlorophenyl)-2-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-amine
SMILESCOc1cc2ncnc(-n3nc(-c4ccc(Cl)cc4)nc3N)c2cc1OC
InChIInChI=1S/C18H15ClN6O2/c1-26-14-7-12-13(8-15(14)27-2)21-9-22-17(12)25-18(20)23-16(24-25)10-3-5-11(19)6-4-10/h3-9H,1-2H3,(H2,20,23,24)
InChIKeyBJEWLDSERODQTA-UHFFFAOYSA-N
MW382.81 g/mol
LogP3.13
Rot. Bonds4

About 5-(4-chlorophenyl)-2-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-amine

5-(4-chlorophenyl)-2-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-amine (PubChem CID 127041514) has the molecular formula C18H15ClN6O2 and a molecular weight of 382.81 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-amine
PubChem CID127041514
Molecular FormulaC18H15ClN6O2
Molecular Weight382.81 g/mol
Exact Mass382.09
IUPAC Name5-(4-chlorophenyl)-2-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-amine
SMILESCOc1cc2ncnc(-n3nc(-c4ccc(Cl)cc4)nc3N)c2cc1OC
InChIInChI=1S/C18H15ClN6O2/c1-26-14-7-12-13(8-15(14)27-2)21-9-22-17(12)25-18(20)23-16(24-25)10-3-5-11(19)6-4-10/h3-9H,1-2H3,(H2,20,23,24)
InChIKeyBJEWLDSERODQTA-UHFFFAOYSA-N
XLogP3.13
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-chlorophenyl)-2-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-amine (CID 127041514) is 5-(4-chlorophenyl)-2-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-chlorophenyl)-2-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-chlorophenyl)-2-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-amine is COc1cc2ncnc(-n3nc(-c4ccc(Cl)cc4)nc3N)c2cc1OC.
What is the InChIKey of 5-(4-chlorophenyl)-2-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-amine?
The InChIKey is BJEWLDSERODQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O2/c1-26-14-7-12-13(8-15(14)27-2)21-9-22-17(12)25-18(20)23-16(24-25)10-3-5-11(19)6-4-10/h3-9H,1-2H3,(H2,20,23,24).
What are the key properties of 5-(4-chlorophenyl)-2-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-amine?
5-(4-chlorophenyl)-2-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-amine has a molecular weight of 382.81 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 127041514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).