N-(2-ethyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C27H29N5OS — CID 55661693

IUPACN-(2-ethyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCC(CC)C(NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29N5OS/c1-3-20(4-2)25(21-12-7-5-8-13-21)29-24(33)19-34-27-31-30-26(22-14-11-17-28-18-22)32(27)23-15-9-6-10-16-23/h5-18,20,25H,3-4,19H2,1-2H3,(H,29,33)
InChIKeyPDGWSQUDOBFVGB-UHFFFAOYSA-N
MW471.63 g/mol
LogP5.72
Rot. Bonds10

About N-(2-ethyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2-ethyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 55661693) has the molecular formula C27H29N5OS and a molecular weight of 471.63 g/mol. Its IUPAC name is N-(2-ethyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-ethyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID55661693
Molecular FormulaC27H29N5OS
Molecular Weight471.63 g/mol
Exact Mass471.21
IUPAC NameN-(2-ethyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCC(CC)C(NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29N5OS/c1-3-20(4-2)25(21-12-7-5-8-13-21)29-24(33)19-34-27-31-30-26(22-14-11-17-28-18-22)32(27)23-15-9-6-10-16-23/h5-18,20,25H,3-4,19H2,1-2H3,(H,29,33)
InChIKeyPDGWSQUDOBFVGB-UHFFFAOYSA-N
XLogP5.72
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-ethyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-(3-methyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24685208
(1S)-1-phenyl-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 25347181
N-(3,5-dimethoxyphenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5095561
N-(naphthalen-1-ylmethyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112816203
N-(1,3-benzothiazol-2-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1398633
N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 102556207
N-(2-butan-2-ylphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3890080
N-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3281126
N-(3-chloro-4-cyanophenyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 31512696
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 16637142
2-[[2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 22108325
N-(furan-2-ylmethyl)-2-[[2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 34240307

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-ethyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 55661693) is N-(2-ethyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-ethyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-ethyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCC(CC)C(NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of N-(2-ethyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is PDGWSQUDOBFVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5OS/c1-3-20(4-2)25(21-12-7-5-8-13-21)29-24(33)19-34-27-31-30-26(22-14-11-17-28-18-22)32(27)23-15-9-6-10-16-23/h5-18,20,25H,3-4,19H2,1-2H3,(H,29,33).
What are the key properties of N-(2-ethyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-ethyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 471.63 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-1-phenylbutyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 55661693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).