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

C25H25N5OS — CID 42427746

IUPACN-[(2R)-4-phenylbutan-2-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC[C@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1
InChIInChI=1S/C25H25N5OS/c1-19(12-13-20-8-4-2-5-9-20)27-23(31)18-32-25-29-28-24(21-14-16-26-17-15-21)30(25)22-10-6-3-7-11-22/h2-11,14-17,19H,12-13,18H2,1H3,(H,27,31)/t19-/m1/s1
InChIKeyXYIDVBIVYKDXJX-LJQANCHMSA-N
MW443.58 g/mol
LogP4.56
Rot. Bonds9

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

N-[(2R)-4-phenylbutan-2-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 42427746) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is N-[(2R)-4-phenylbutan-2-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2R)-4-phenylbutan-2-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID42427746
Molecular FormulaC25H25N5OS
Molecular Weight443.58 g/mol
Exact Mass443.18
IUPAC NameN-[(2R)-4-phenylbutan-2-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC[C@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1
InChIInChI=1S/C25H25N5OS/c1-19(12-13-20-8-4-2-5-9-20)27-23(31)18-32-25-29-28-24(21-14-16-26-17-15-21)30(25)22-10-6-3-7-11-22/h2-11,14-17,19H,12-13,18H2,1H3,(H,27,31)/t19-/m1/s1
InChIKeyXYIDVBIVYKDXJX-LJQANCHMSA-N
XLogP4.56
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 42902692
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 4241741
4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)butanamide
CID 4273334
N-[(2R)-butan-2-yl]-2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2696357
(2S)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 41298487
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16514103
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 16514013
2-[[4-(3-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 35137672
N-(3-methylbutan-2-yl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42741664
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethyl)acetamide
CID 42741666
2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 46269967
N-(1,2-diphenylethyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42741765

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-phenylbutan-2-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2R)-4-phenylbutan-2-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 42427746) is N-[(2R)-4-phenylbutan-2-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2R)-4-phenylbutan-2-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2R)-4-phenylbutan-2-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C[C@H](CCc1ccccc1)NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1.
What is the InChIKey of N-[(2R)-4-phenylbutan-2-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is XYIDVBIVYKDXJX-LJQANCHMSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-19(12-13-20-8-4-2-5-9-20)27-23(31)18-32-25-29-28-24(21-14-16-26-17-15-21)30(25)22-10-6-3-7-11-22/h2-11,14-17,19H,12-13,18H2,1H3,(H,27,31)/t19-/m1/s1.
What are the key properties of N-[(2R)-4-phenylbutan-2-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(2R)-4-phenylbutan-2-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 443.58 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-phenylbutan-2-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 42427746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).