1-(6-chloroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine

C10H8ClN7 — CID 175793268

IUPAC1-(6-chloroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2ncnc3ccc(Cl)cc23)n1
InChIInChI=1S/C10H8ClN7/c11-5-1-2-7-6(3-5)8(15-4-14-7)18-10(13)16-9(12)17-18/h1-4H,(H4,12,13,16,17)
InChIKeyBTLOOSSIWWCJCX-UHFFFAOYSA-N
MW261.68 g/mol
LogP1.03
Rot. Bonds1

About 1-(6-chloroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine

1-(6-chloroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 175793268) has the molecular formula C10H8ClN7 and a molecular weight of 261.68 g/mol. Its IUPAC name is 1-(6-chloroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(6-chloroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine
PubChem CID175793268
Molecular FormulaC10H8ClN7
Molecular Weight261.68 g/mol
Exact Mass261.05
IUPAC Name1-(6-chloroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2ncnc3ccc(Cl)cc23)n1
InChIInChI=1S/C10H8ClN7/c11-5-1-2-7-6(3-5)8(15-4-14-7)18-10(13)16-9(12)17-18/h1-4H,(H4,12,13,16,17)
InChIKeyBTLOOSSIWWCJCX-UHFFFAOYSA-N
XLogP1.03
TPSA108.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.68
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-Chloroquinazoline
CID 78864
4-(3-Chloroanilino)quinazoline
CID 128872
6-Chloroquinazoline-2,4-diamine
CID 256219
6-chloro-N-(3-chlorophenyl)quinazolin-4-amine
CID 5328819
6-(3-Chlorophenyl)quinazolin-4-Amine
CID 72705109
N-[(4-chlorophenyl)methyl]quinazolin-4-amine
CID 5328014
N-(6-Chloro-4-phenyl-quinazolin-2-yl)-guanidine
CID 24746808
N~2~-(4-chlorophenyl)-2,4-quinazolinediamine hydrochloride
CID 2953146
2-(6-Chloro-4-methylquinazolin-2-yl)guanidine
CID 4259863
Benzyl-(6-chloro-2-imidazol-1-yl-quinazolin-4-yl)-amine; dihydrochloride
CID 9819114
[2-(3-chlorophenylamino)-quinazolin-4-yl]-(5-methyl-2H-pyrazol-3-yl)-amine
CID 9924567
5-Butyl-9-chloro-2-phenyl-[1,2,4]triazolo[1,5-c]quinazoline
CID 10131882

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(6-chloroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine (CID 175793268) is 1-(6-chloroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(6-chloroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(6-chloroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine is Nc1nc(N)n(-c2ncnc3ccc(Cl)cc23)n1.
What is the InChIKey of 1-(6-chloroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is BTLOOSSIWWCJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN7/c11-5-1-2-7-6(3-5)8(15-4-14-7)18-10(13)16-9(12)17-18/h1-4H,(H4,12,13,16,17).
What are the key properties of 1-(6-chloroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine?
1-(6-chloroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 261.68 g/mol, XLogP of 1.03, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloroquinazolin-4-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 175793268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).