2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide

C24H29N5OS — CID 112785520

IUPAC2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide
SMILESCCN(C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C24H29N5OS/c1-2-28(21-11-7-4-8-12-21)22(30)18-31-24-27-26-23(20-13-15-25-16-14-20)29(24)17-19-9-5-3-6-10-19/h3,5-6,9-10,13-16,21H,2,4,7-8,11-12,17-18H2,1H3
InChIKeyADYOFTUSMDCHIT-UHFFFAOYSA-N
MW435.60 g/mol
LogP4.66
Rot. Bonds8

About 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide

2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide (PubChem CID 112785520) has the molecular formula C24H29N5OS and a molecular weight of 435.60 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide
PubChem CID112785520
Molecular FormulaC24H29N5OS
Molecular Weight435.60 g/mol
Exact Mass435.21
IUPAC Name2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide
SMILESCCN(C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C24H29N5OS/c1-2-28(21-11-7-4-8-12-21)22(30)18-31-24-27-26-23(20-13-15-25-16-14-20)29(24)17-19-9-5-3-6-10-19/h3,5-6,9-10,13-16,21H,2,4,7-8,11-12,17-18H2,1H3
InChIKeyADYOFTUSMDCHIT-UHFFFAOYSA-N
XLogP4.66
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide with MolForge

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Launch Full Analysis

Related Compounds

N-cyclohexyl-N-ethyl-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112780473
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3214388
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 40622774
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 41117875
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 7988741
N-cyclohexyl-N-ethyl-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 99138749
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1155009
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41367970
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41291137
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 3531495
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 31099993
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-ethylacetamide
CID 112783151

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide?
The IUPAC name of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide (CID 112785520) is 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide.
What is the SMILES notation for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide?
The canonical SMILES for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide is CCN(C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1)C1CCCCC1.
What is the InChIKey of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide?
The InChIKey is ADYOFTUSMDCHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5OS/c1-2-28(21-11-7-4-8-12-21)22(30)18-31-24-27-26-23(20-13-15-25-16-14-20)29(24)17-19-9-5-3-6-10-19/h3,5-6,9-10,13-16,21H,2,4,7-8,11-12,17-18H2,1H3.
What are the key properties of 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide?
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide has a molecular weight of 435.60 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-ethylacetamide is sourced from PubChem (CID 112785520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).