(2R)-N-carbamoyl-3-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide

C14H17N5O2S — CID 7908451

IUPAC(2R)-N-carbamoyl-3-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCC(C)[C@@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)NC(N)=O
InChIInChI=1S/C14H17N5O2S/c1-8(2)10(12(20)17-13(15)21)22-14-16-11(18-19-14)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,16,18,19)(H3,15,17,20,21)/t10-/m1/s1
InChIKeyDXSHUBWDHSDXGV-SNVBAGLBSA-N
MW319.39 g/mol
LogP1.78
Rot. Bonds5

About (2R)-N-carbamoyl-3-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide

(2R)-N-carbamoyl-3-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide (PubChem CID 7908451) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is (2R)-N-carbamoyl-3-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide.

Molecular Properties

Compound Name(2R)-N-carbamoyl-3-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
PubChem CID7908451
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name(2R)-N-carbamoyl-3-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCC(C)[C@@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)NC(N)=O
InChIInChI=1S/C14H17N5O2S/c1-8(2)10(12(20)17-13(15)21)22-14-16-11(18-19-14)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,16,18,19)(H3,15,17,20,21)/t10-/m1/s1
InChIKeyDXSHUBWDHSDXGV-SNVBAGLBSA-N
XLogP1.78
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-N-carbamoyl-3-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide with MolForge

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Related Compounds

N-carbamoyl-3-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 16618645
(2S)-N-carbamoyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7818255
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride
CID 71319951
(2R)-N-[(2S)-2-phenylpropyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41075444
(2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738914
(2S)-N-(2-phenylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908423
(2R)-N-(4-fluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7556545
(2S)-N-(2-cyanophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8570428
2-hydroxy-N-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 71005776
N-carbamoyl-3-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 51140589
(2S)-N-(2-chlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738836
(2S)-N-(cyclopentylcarbamoyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738957

Frequently Asked Questions

What is the IUPAC name of (2R)-N-carbamoyl-3-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The IUPAC name of (2R)-N-carbamoyl-3-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide (CID 7908451) is (2R)-N-carbamoyl-3-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide.
What is the SMILES notation for (2R)-N-carbamoyl-3-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The canonical SMILES for (2R)-N-carbamoyl-3-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide is CC(C)[C@@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)NC(N)=O.
What is the InChIKey of (2R)-N-carbamoyl-3-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The InChIKey is DXSHUBWDHSDXGV-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-8(2)10(12(20)17-13(15)21)22-14-16-11(18-19-14)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,16,18,19)(H3,15,17,20,21)/t10-/m1/s1.
What are the key properties of (2R)-N-carbamoyl-3-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide?
(2R)-N-carbamoyl-3-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide has a molecular weight of 319.39 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-carbamoyl-3-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide is sourced from PubChem (CID 7908451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).