2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide

C27H27N7OS — CID 162650275

IUPAC2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2nc(-c3ccc(OCc4cn(CSc5ccccc5)nn4)cc3)[nH]c2c1
InChIInChI=1S/C27H27N7OS/c1-18(2)29-26(28)20-10-13-24-25(14-20)31-27(30-24)19-8-11-22(12-9-19)35-16-21-15-34(33-32-21)17-36-23-6-4-3-5-7-23/h3-15,18H,16-17H2,1-2H3,(H2,28,29)(H,30,31)
InChIKeyZLYGQAGCPDJAQA-UHFFFAOYSA-N
MW497.63 g/mol
LogP5.26
Rot. Bonds9

About 2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide

2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide (PubChem CID 162650275) has the molecular formula C27H27N7OS and a molecular weight of 497.63 g/mol. Its IUPAC name is 2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
PubChem CID162650275
Molecular FormulaC27H27N7OS
Molecular Weight497.63 g/mol
Exact Mass497.20
IUPAC Name2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2nc(-c3ccc(OCc4cn(CSc5ccccc5)nn4)cc3)[nH]c2c1
InChIInChI=1S/C27H27N7OS/c1-18(2)29-26(28)20-10-13-24-25(14-20)31-27(30-24)19-8-11-22(12-9-19)35-16-21-15-34(33-32-21)17-36-23-6-4-3-5-7-23/h3-15,18H,16-17H2,1-2H3,(H2,28,29)(H,30,31)
InChIKeyZLYGQAGCPDJAQA-UHFFFAOYSA-N
XLogP5.26
TPSA107.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.63
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide (CID 162650275) is 2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide is CC(C)/N=C(\N)c1ccc2nc(-c3ccc(OCc4cn(CSc5ccccc5)nn4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?
The InChIKey is ZLYGQAGCPDJAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7OS/c1-18(2)29-26(28)20-10-13-24-25(14-20)31-27(30-24)19-8-11-22(12-9-19)35-16-21-15-34(33-32-21)17-36-23-6-4-3-5-7-23/h3-15,18H,16-17H2,1-2H3,(H2,28,29)(H,30,31).
What are the key properties of 2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?
2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide has a molecular weight of 497.63 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(phenylsulfanylmethyl)triazol-4-yl]methoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 162650275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).