4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexylbenzamide

C27H34N4OS — CID 148732191

IUPAC4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexylbenzamide
SMILESCC(C)Cc1nnc(SCc2ccc(C(=O)NC3CCCCC3)cc2)n1Cc1ccccc1
InChIInChI=1S/C27H34N4OS/c1-20(2)17-25-29-30-27(31(25)18-21-9-5-3-6-10-21)33-19-22-13-15-23(16-14-22)26(32)28-24-11-7-4-8-12-24/h3,5-6,9-10,13-16,20,24H,4,7-8,11-12,17-19H2,1-2H3,(H,28,32)
InChIKeyOBEQIWVVUOYCJX-UHFFFAOYSA-N
MW462.66 g/mol
LogP5.88
Rot. Bonds9

About 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexylbenzamide

4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexylbenzamide (PubChem CID 148732191) has the molecular formula C27H34N4OS and a molecular weight of 462.66 g/mol. Its IUPAC name is 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexylbenzamide.

Molecular Properties

Compound Name4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexylbenzamide
PubChem CID148732191
Molecular FormulaC27H34N4OS
Molecular Weight462.66 g/mol
Exact Mass462.25
IUPAC Name4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexylbenzamide
SMILESCC(C)Cc1nnc(SCc2ccc(C(=O)NC3CCCCC3)cc2)n1Cc1ccccc1
InChIInChI=1S/C27H34N4OS/c1-20(2)17-25-29-30-27(31(25)18-21-9-5-3-6-10-21)33-19-22-13-15-23(16-14-22)26(32)28-24-11-7-4-8-12-24/h3,5-6,9-10,13-16,20,24H,4,7-8,11-12,17-19H2,1-2H3,(H,28,32)
InChIKeyOBEQIWVVUOYCJX-UHFFFAOYSA-N
XLogP5.88
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.66
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexylbenzamide?
The IUPAC name of 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexylbenzamide (CID 148732191) is 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexylbenzamide.
What is the SMILES notation for 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexylbenzamide?
The canonical SMILES for 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexylbenzamide is CC(C)Cc1nnc(SCc2ccc(C(=O)NC3CCCCC3)cc2)n1Cc1ccccc1.
What is the InChIKey of 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexylbenzamide?
The InChIKey is OBEQIWVVUOYCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4OS/c1-20(2)17-25-29-30-27(31(25)18-21-9-5-3-6-10-21)33-19-22-13-15-23(16-14-22)26(32)28-24-11-7-4-8-12-24/h3,5-6,9-10,13-16,20,24H,4,7-8,11-12,17-19H2,1-2H3,(H,28,32).
What are the key properties of 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexylbenzamide?
4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexylbenzamide has a molecular weight of 462.66 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclohexylbenzamide is sourced from PubChem (CID 148732191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).