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

C15H19N5O2S — CID 51140589

IUPACN-carbamoyl-3-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCC(C)C(Sc1nnc(-c2ccccc2)n1C)C(=O)NC(N)=O
InChIInChI=1S/C15H19N5O2S/c1-9(2)11(13(21)17-14(16)22)23-15-19-18-12(20(15)3)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H3,16,17,21,22)
InChIKeyZBFMELJJBHRJTI-UHFFFAOYSA-N
MW333.42 g/mol
LogP1.79
Rot. Bonds5

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

N-carbamoyl-3-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide (PubChem CID 51140589) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is N-carbamoyl-3-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-carbamoyl-3-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
PubChem CID51140589
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC NameN-carbamoyl-3-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCC(C)C(Sc1nnc(-c2ccccc2)n1C)C(=O)NC(N)=O
InChIInChI=1S/C15H19N5O2S/c1-9(2)11(13(21)17-14(16)22)23-15-19-18-12(20(15)3)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H3,16,17,21,22)
InChIKeyZBFMELJJBHRJTI-UHFFFAOYSA-N
XLogP1.79
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 7170030
N-carbamoyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 4801077
(2R)-N-carbamoyl-3-methyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 7427516
(2S)-N-carbamoyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2090903
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 9484439
N-carbamoyl-3-methyl-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 112782200
(2R)-N-carbamoyl-3-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanamide
CID 7888908
(2S)-N-carbamoyl-3-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanamide
CID 7888906
(2S)-N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 7278034
N-carbamoyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 42978169
N-carbamoyl-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 18080429
(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 40591269

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-3-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The IUPAC name of N-carbamoyl-3-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide (CID 51140589) is N-carbamoyl-3-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide.
What is the SMILES notation for N-carbamoyl-3-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The canonical SMILES for N-carbamoyl-3-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide is CC(C)C(Sc1nnc(-c2ccccc2)n1C)C(=O)NC(N)=O.
What is the InChIKey of N-carbamoyl-3-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The InChIKey is ZBFMELJJBHRJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-9(2)11(13(21)17-14(16)22)23-15-19-18-12(20(15)3)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H3,16,17,21,22).
What are the key properties of N-carbamoyl-3-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
N-carbamoyl-3-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide has a molecular weight of 333.42 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-3-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide is sourced from PubChem (CID 51140589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).