3-(1H-benzimidazol-2-ylmethylsulfanyl)-5-(3-methoxyphenyl)-1,2,4-triazol-4-amine

C17H16N6OS — CID 1242229

IUPAC3-(1H-benzimidazol-2-ylmethylsulfanyl)-5-(3-methoxyphenyl)-1,2,4-triazol-4-amine
SMILESCOc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2N)c1
InChIInChI=1S/C17H16N6OS/c1-24-12-6-4-5-11(9-12)16-21-22-17(23(16)18)25-10-15-19-13-7-2-3-8-14(13)20-15/h2-9H,10,18H2,1H3,(H,19,20)
InChIKeyKDZKDCAVTDZXKF-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.84
Rot. Bonds5

About 3-(1H-benzimidazol-2-ylmethylsulfanyl)-5-(3-methoxyphenyl)-1,2,4-triazol-4-amine

3-(1H-benzimidazol-2-ylmethylsulfanyl)-5-(3-methoxyphenyl)-1,2,4-triazol-4-amine (PubChem CID 1242229) has the molecular formula C17H16N6OS and a molecular weight of 352.42 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylmethylsulfanyl)-5-(3-methoxyphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylmethylsulfanyl)-5-(3-methoxyphenyl)-1,2,4-triazol-4-amine
PubChem CID1242229
Molecular FormulaC17H16N6OS
Molecular Weight352.42 g/mol
Exact Mass352.11
IUPAC Name3-(1H-benzimidazol-2-ylmethylsulfanyl)-5-(3-methoxyphenyl)-1,2,4-triazol-4-amine
SMILESCOc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2N)c1
InChIInChI=1S/C17H16N6OS/c1-24-12-6-4-5-11(9-12)16-21-22-17(23(16)18)25-10-15-19-13-7-2-3-8-14(13)20-15/h2-9H,10,18H2,1H3,(H,19,20)
InChIKeyKDZKDCAVTDZXKF-UHFFFAOYSA-N
XLogP2.84
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-Methoxy-benzylsulfanyl)-1H-benzoimidazole
CID 685040
2-[(3-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 2083716
2-(3-methoxyphenyl)-1H-1,3-benzodiazole
CID 794634
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 665365
2-[4-Allyl-5-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-1H-benzoimidazole
CID 1241061
2-[(4-propoxybenzyl)thio]-1H-benzimidazole
CID 1653621
2-[3-[5-[3-(1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-1H-benzimidazole
CID 25255579
2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-1H-benzimidazole
CID 137002135
2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 1264486
2-[[2-(2-methylphenoxy)ethylthio]methyl]-1H-benzimidazole
CID 1589778
2-((3-(o-tolyloxy)propyl)thio)-1H-benzo[d]imidazole
CID 1653627
3-(1H-benzimidazol-2-ylsulfanyl)propyl 3-methylphenyl ether
CID 1653629

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylmethylsulfanyl)-5-(3-methoxyphenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(1H-benzimidazol-2-ylmethylsulfanyl)-5-(3-methoxyphenyl)-1,2,4-triazol-4-amine (CID 1242229) is 3-(1H-benzimidazol-2-ylmethylsulfanyl)-5-(3-methoxyphenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylmethylsulfanyl)-5-(3-methoxyphenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(1H-benzimidazol-2-ylmethylsulfanyl)-5-(3-methoxyphenyl)-1,2,4-triazol-4-amine is COc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2N)c1.
What is the InChIKey of 3-(1H-benzimidazol-2-ylmethylsulfanyl)-5-(3-methoxyphenyl)-1,2,4-triazol-4-amine?
The InChIKey is KDZKDCAVTDZXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6OS/c1-24-12-6-4-5-11(9-12)16-21-22-17(23(16)18)25-10-15-19-13-7-2-3-8-14(13)20-15/h2-9H,10,18H2,1H3,(H,19,20).
What are the key properties of 3-(1H-benzimidazol-2-ylmethylsulfanyl)-5-(3-methoxyphenyl)-1,2,4-triazol-4-amine?
3-(1H-benzimidazol-2-ylmethylsulfanyl)-5-(3-methoxyphenyl)-1,2,4-triazol-4-amine has a molecular weight of 352.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylmethylsulfanyl)-5-(3-methoxyphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 1242229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).