1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-amine

C9H9ClN4 — CID 7019336

IUPAC1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-amine
SMILESNc1ncn(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C9H9ClN4/c10-8-3-1-2-7(4-8)5-14-6-12-9(11)13-14/h1-4,6H,5H2,(H2,11,13)
InChIKeyCNQNEIWBVLGIEA-UHFFFAOYSA-N
MW208.65 g/mol
LogP1.56
Rot. Bonds2

About 1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-amine

1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-amine (PubChem CID 7019336) has the molecular formula C9H9ClN4 and a molecular weight of 208.65 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-amine
PubChem CID7019336
Molecular FormulaC9H9ClN4
Molecular Weight208.65 g/mol
Exact Mass208.05
IUPAC Name1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-amine
SMILESNc1ncn(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C9H9ClN4/c10-8-3-1-2-7(4-8)5-14-6-12-9(11)13-14/h1-4,6H,5H2,(H2,11,13)
InChIKeyCNQNEIWBVLGIEA-UHFFFAOYSA-N
XLogP1.56
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-amine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-amine (CID 7019336) is 1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-amine is Nc1ncn(Cc2cccc(Cl)c2)n1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-amine?
The InChIKey is CNQNEIWBVLGIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4/c10-8-3-1-2-7(4-8)5-14-6-12-9(11)13-14/h1-4,6H,5H2,(H2,11,13).
What are the key properties of 1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-amine?
1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-amine has a molecular weight of 208.65 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 7019336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).