5-(1H-benzimidazol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine

C16H12ClFN6 — CID 137177813

IUPAC5-(1H-benzimidazol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine
SMILESFc1cccc(Cl)c1CNc1n[nH]c(-c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C16H12ClFN6/c17-10-4-3-5-11(18)9(10)8-19-16-22-15(23-24-16)14-20-12-6-1-2-7-13(12)21-14/h1-7H,8H2,(H,20,21)(H2,19,22,23,24)
InChIKeyCROJBVYRPJWFPK-UHFFFAOYSA-N
MW342.77 g/mol
LogP3.75
Rot. Bonds4

About 5-(1H-benzimidazol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine

5-(1H-benzimidazol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine (PubChem CID 137177813) has the molecular formula C16H12ClFN6 and a molecular weight of 342.77 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine
PubChem CID137177813
Molecular FormulaC16H12ClFN6
Molecular Weight342.77 g/mol
Exact Mass342.08
IUPAC Name5-(1H-benzimidazol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine
SMILESFc1cccc(Cl)c1CNc1n[nH]c(-c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C16H12ClFN6/c17-10-4-3-5-11(18)9(10)8-19-16-22-15(23-24-16)14-20-12-6-1-2-7-13(12)21-14/h1-7H,8H2,(H,20,21)(H2,19,22,23,24)
InChIKeyCROJBVYRPJWFPK-UHFFFAOYSA-N
XLogP3.75
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.77
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-(1H-benzimidazol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine with MolForge

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Related Compounds

5-(3-amino-4-methoxyphenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine
CID 130429224
N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-amine
CID 962179
N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]but-2-ynamide
CID 130429217
N-(1H-benzimidazol-2-ylmethyl)-1-(2,6-difluorophenyl)methanamine
CID 78911282
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 27161588
2-(2-chloro-6-fluorophenyl)-N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 9246817
2-(4-chloro-2,3,6-trifluorophenyl)-1H-benzimidazole
CID 168555540
2-[3-chloro-2-(1-chloronaphthalen-2-yl)phenyl]-1H-benzimidazole
CID 134336885
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 2089727
2-(1H-benzimidazol-2-yl)-6-fluorophenol
CID 168553450
2-[2-(2,3-dichlorophenyl)phenyl]-1H-benzimidazole
CID 134336861
4-(1H-benzimidazol-2-yl)-N-[(3-fluorophenyl)methyl]aniline
CID 171679896

Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(1H-benzimidazol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine (CID 137177813) is 5-(1H-benzimidazol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(1H-benzimidazol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(1H-benzimidazol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine is Fc1cccc(Cl)c1CNc1n[nH]c(-c2nc3ccccc3[nH]2)n1.
What is the InChIKey of 5-(1H-benzimidazol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is CROJBVYRPJWFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN6/c17-10-4-3-5-11(18)9(10)8-19-16-22-15(23-24-16)14-20-12-6-1-2-7-13(12)21-14/h1-7H,8H2,(H,20,21)(H2,19,22,23,24).
What are the key properties of 5-(1H-benzimidazol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine?
5-(1H-benzimidazol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 342.77 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 137177813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).