6-[1-(4-chlorophenyl)triazol-4-yl]quinazoline-2,4-diamine

C16H12ClN7 — CID 163214059

IUPAC6-[1-(4-chlorophenyl)triazol-4-yl]quinazoline-2,4-diamine
SMILESNc1nc(N)c2cc(-c3cn(-c4ccc(Cl)cc4)nn3)ccc2n1
InChIInChI=1S/C16H12ClN7/c17-10-2-4-11(5-3-10)24-8-14(22-23-24)9-1-6-13-12(7-9)15(18)21-16(19)20-13/h1-8H,(H4,18,19,20,21)
InChIKeySVPAWJWWOYDIKC-UHFFFAOYSA-N
MW337.77 g/mol
LogP2.70
Rot. Bonds2

About 6-[1-(4-chlorophenyl)triazol-4-yl]quinazoline-2,4-diamine

6-[1-(4-chlorophenyl)triazol-4-yl]quinazoline-2,4-diamine (PubChem CID 163214059) has the molecular formula C16H12ClN7 and a molecular weight of 337.77 g/mol. Its IUPAC name is 6-[1-(4-chlorophenyl)triazol-4-yl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name6-[1-(4-chlorophenyl)triazol-4-yl]quinazoline-2,4-diamine
PubChem CID163214059
Molecular FormulaC16H12ClN7
Molecular Weight337.77 g/mol
Exact Mass337.08
IUPAC Name6-[1-(4-chlorophenyl)triazol-4-yl]quinazoline-2,4-diamine
SMILESNc1nc(N)c2cc(-c3cn(-c4ccc(Cl)cc4)nn3)ccc2n1
InChIInChI=1S/C16H12ClN7/c17-10-2-4-11(5-3-10)24-8-14(22-23-24)9-1-6-13-12(7-9)15(18)21-16(19)20-13/h1-8H,(H4,18,19,20,21)
InChIKeySVPAWJWWOYDIKC-UHFFFAOYSA-N
XLogP2.70
TPSA108.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-chlorophenyl)triazol-4-yl]quinazoline-2,4-diamine?
The IUPAC name of 6-[1-(4-chlorophenyl)triazol-4-yl]quinazoline-2,4-diamine (CID 163214059) is 6-[1-(4-chlorophenyl)triazol-4-yl]quinazoline-2,4-diamine.
What is the SMILES notation for 6-[1-(4-chlorophenyl)triazol-4-yl]quinazoline-2,4-diamine?
The canonical SMILES for 6-[1-(4-chlorophenyl)triazol-4-yl]quinazoline-2,4-diamine is Nc1nc(N)c2cc(-c3cn(-c4ccc(Cl)cc4)nn3)ccc2n1.
What is the InChIKey of 6-[1-(4-chlorophenyl)triazol-4-yl]quinazoline-2,4-diamine?
The InChIKey is SVPAWJWWOYDIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN7/c17-10-2-4-11(5-3-10)24-8-14(22-23-24)9-1-6-13-12(7-9)15(18)21-16(19)20-13/h1-8H,(H4,18,19,20,21).
What are the key properties of 6-[1-(4-chlorophenyl)triazol-4-yl]quinazoline-2,4-diamine?
6-[1-(4-chlorophenyl)triazol-4-yl]quinazoline-2,4-diamine has a molecular weight of 337.77 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-chlorophenyl)triazol-4-yl]quinazoline-2,4-diamine is sourced from PubChem (CID 163214059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).