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

C17H15N7 — CID 163214061

IUPAC6-[1-(4-methylphenyl)triazol-4-yl]quinazoline-2,4-diamine
SMILESCc1ccc(-n2cc(-c3ccc4nc(N)nc(N)c4c3)nn2)cc1
InChIInChI=1S/C17H15N7/c1-10-2-5-12(6-3-10)24-9-15(22-23-24)11-4-7-14-13(8-11)16(18)21-17(19)20-14/h2-9H,1H3,(H4,18,19,20,21)
InChIKeyMOOIFVQQSOEIIX-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.35
Rot. Bonds2

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

6-[1-(4-methylphenyl)triazol-4-yl]quinazoline-2,4-diamine (PubChem CID 163214061) has the molecular formula C17H15N7 and a molecular weight of 317.36 g/mol. Its IUPAC name is 6-[1-(4-methylphenyl)triazol-4-yl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name6-[1-(4-methylphenyl)triazol-4-yl]quinazoline-2,4-diamine
PubChem CID163214061
Molecular FormulaC17H15N7
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC Name6-[1-(4-methylphenyl)triazol-4-yl]quinazoline-2,4-diamine
SMILESCc1ccc(-n2cc(-c3ccc4nc(N)nc(N)c4c3)nn2)cc1
InChIInChI=1S/C17H15N7/c1-10-2-5-12(6-3-10)24-9-15(22-23-24)11-4-7-14-13(8-11)16(18)21-17(19)20-14/h2-9H,1H3,(H4,18,19,20,21)
InChIKeyMOOIFVQQSOEIIX-UHFFFAOYSA-N
XLogP2.35
TPSA108.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-methylphenyl)triazol-4-yl]quinazoline-2,4-diamine?
The IUPAC name of 6-[1-(4-methylphenyl)triazol-4-yl]quinazoline-2,4-diamine (CID 163214061) is 6-[1-(4-methylphenyl)triazol-4-yl]quinazoline-2,4-diamine.
What is the SMILES notation for 6-[1-(4-methylphenyl)triazol-4-yl]quinazoline-2,4-diamine?
The canonical SMILES for 6-[1-(4-methylphenyl)triazol-4-yl]quinazoline-2,4-diamine is Cc1ccc(-n2cc(-c3ccc4nc(N)nc(N)c4c3)nn2)cc1.
What is the InChIKey of 6-[1-(4-methylphenyl)triazol-4-yl]quinazoline-2,4-diamine?
The InChIKey is MOOIFVQQSOEIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7/c1-10-2-5-12(6-3-10)24-9-15(22-23-24)11-4-7-14-13(8-11)16(18)21-17(19)20-14/h2-9H,1H3,(H4,18,19,20,21).
What are the key properties of 6-[1-(4-methylphenyl)triazol-4-yl]quinazoline-2,4-diamine?
6-[1-(4-methylphenyl)triazol-4-yl]quinazoline-2,4-diamine has a molecular weight of 317.36 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-methylphenyl)triazol-4-yl]quinazoline-2,4-diamine is sourced from PubChem (CID 163214061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).