6-[1-(phenylsulfanylmethyl)triazol-4-yl]-1H-benzimidazole

C16H13N5S — CID 53379084

IUPAC6-[1-(phenylsulfanylmethyl)triazol-4-yl]-1H-benzimidazole
SMILESc1ccc(SCn2cc(-c3ccc4nc[nH]c4c3)nn2)cc1
InChIInChI=1S/C16H13N5S/c1-2-4-13(5-3-1)22-11-21-9-16(19-20-21)12-6-7-14-15(8-12)18-10-17-14/h1-10H,11H2,(H,17,18)
InChIKeyTZBRODVYVAZUKQ-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.57
Rot. Bonds4

About 6-[1-(phenylsulfanylmethyl)triazol-4-yl]-1H-benzimidazole

6-[1-(phenylsulfanylmethyl)triazol-4-yl]-1H-benzimidazole (PubChem CID 53379084) has the molecular formula C16H13N5S and a molecular weight of 307.38 g/mol. Its IUPAC name is 6-[1-(phenylsulfanylmethyl)triazol-4-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[1-(phenylsulfanylmethyl)triazol-4-yl]-1H-benzimidazole
PubChem CID53379084
Molecular FormulaC16H13N5S
Molecular Weight307.38 g/mol
Exact Mass307.09
IUPAC Name6-[1-(phenylsulfanylmethyl)triazol-4-yl]-1H-benzimidazole
SMILESc1ccc(SCn2cc(-c3ccc4nc[nH]c4c3)nn2)cc1
InChIInChI=1S/C16H13N5S/c1-2-4-13(5-3-1)22-11-21-9-16(19-20-21)12-6-7-14-15(8-12)18-10-17-14/h1-10H,11H2,(H,17,18)
InChIKeyTZBRODVYVAZUKQ-UHFFFAOYSA-N
XLogP3.57
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(phenylsulfanylmethyl)triazol-4-yl]-1H-benzimidazole?
The IUPAC name of 6-[1-(phenylsulfanylmethyl)triazol-4-yl]-1H-benzimidazole (CID 53379084) is 6-[1-(phenylsulfanylmethyl)triazol-4-yl]-1H-benzimidazole.
What is the SMILES notation for 6-[1-(phenylsulfanylmethyl)triazol-4-yl]-1H-benzimidazole?
The canonical SMILES for 6-[1-(phenylsulfanylmethyl)triazol-4-yl]-1H-benzimidazole is c1ccc(SCn2cc(-c3ccc4nc[nH]c4c3)nn2)cc1.
What is the InChIKey of 6-[1-(phenylsulfanylmethyl)triazol-4-yl]-1H-benzimidazole?
The InChIKey is TZBRODVYVAZUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5S/c1-2-4-13(5-3-1)22-11-21-9-16(19-20-21)12-6-7-14-15(8-12)18-10-17-14/h1-10H,11H2,(H,17,18).
What are the key properties of 6-[1-(phenylsulfanylmethyl)triazol-4-yl]-1H-benzimidazole?
6-[1-(phenylsulfanylmethyl)triazol-4-yl]-1H-benzimidazole has a molecular weight of 307.38 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(phenylsulfanylmethyl)triazol-4-yl]-1H-benzimidazole is sourced from PubChem (CID 53379084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).