5-(5-chloro-1-methylbenzimidazol-2-yl)-1H-1,2,4-triazol-3-amine

C10H9ClN6 — CID 62807862

IUPAC5-(5-chloro-1-methylbenzimidazol-2-yl)-1H-1,2,4-triazol-3-amine
SMILESCn1c(-c2nc(N)n[nH]2)nc2cc(Cl)ccc21
InChIInChI=1S/C10H9ClN6/c1-17-7-3-2-5(11)4-6(7)13-9(17)8-14-10(12)16-15-8/h2-4H,1H3,(H3,12,14,15,16)
InChIKeyPWWZZKSILNJBOR-UHFFFAOYSA-N
MW248.68 g/mol
LogP1.59
Rot. Bonds1

About 5-(5-chloro-1-methylbenzimidazol-2-yl)-1H-1,2,4-triazol-3-amine

5-(5-chloro-1-methylbenzimidazol-2-yl)-1H-1,2,4-triazol-3-amine (PubChem CID 62807862) has the molecular formula C10H9ClN6 and a molecular weight of 248.68 g/mol. Its IUPAC name is 5-(5-chloro-1-methylbenzimidazol-2-yl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(5-chloro-1-methylbenzimidazol-2-yl)-1H-1,2,4-triazol-3-amine
PubChem CID62807862
Molecular FormulaC10H9ClN6
Molecular Weight248.68 g/mol
Exact Mass248.06
IUPAC Name5-(5-chloro-1-methylbenzimidazol-2-yl)-1H-1,2,4-triazol-3-amine
SMILESCn1c(-c2nc(N)n[nH]2)nc2cc(Cl)ccc21
InChIInChI=1S/C10H9ClN6/c1-17-7-3-2-5(11)4-6(7)13-9(17)8-14-10(12)16-15-8/h2-4H,1H3,(H3,12,14,15,16)
InChIKeyPWWZZKSILNJBOR-UHFFFAOYSA-N
XLogP1.59
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.68
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-1-methylbenzimidazol-2-yl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(5-chloro-1-methylbenzimidazol-2-yl)-1H-1,2,4-triazol-3-amine (CID 62807862) is 5-(5-chloro-1-methylbenzimidazol-2-yl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(5-chloro-1-methylbenzimidazol-2-yl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(5-chloro-1-methylbenzimidazol-2-yl)-1H-1,2,4-triazol-3-amine is Cn1c(-c2nc(N)n[nH]2)nc2cc(Cl)ccc21.
What is the InChIKey of 5-(5-chloro-1-methylbenzimidazol-2-yl)-1H-1,2,4-triazol-3-amine?
The InChIKey is PWWZZKSILNJBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN6/c1-17-7-3-2-5(11)4-6(7)13-9(17)8-14-10(12)16-15-8/h2-4H,1H3,(H3,12,14,15,16).
What are the key properties of 5-(5-chloro-1-methylbenzimidazol-2-yl)-1H-1,2,4-triazol-3-amine?
5-(5-chloro-1-methylbenzimidazol-2-yl)-1H-1,2,4-triazol-3-amine has a molecular weight of 248.68 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-1-methylbenzimidazol-2-yl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 62807862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).