(2S)-N-carbamoyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C13H15N5O2S — CID 7818255

IUPAC(2S)-N-carbamoyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-c2nc(S[C@@H](C)C(=O)NC(N)=O)n[nH]2)cc1
InChIInChI=1S/C13H15N5O2S/c1-7-3-5-9(6-4-7)10-15-13(18-17-10)21-8(2)11(19)16-12(14)20/h3-6,8H,1-2H3,(H,15,17,18)(H3,14,16,19,20)/t8-/m0/s1
InChIKeyYIKNDTBNIAYAES-QMMMGPOBSA-N
MW305.36 g/mol
LogP1.46
Rot. Bonds4

About (2S)-N-carbamoyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-carbamoyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 7818255) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is (2S)-N-carbamoyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-carbamoyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID7818255
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name(2S)-N-carbamoyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-c2nc(S[C@@H](C)C(=O)NC(N)=O)n[nH]2)cc1
InChIInChI=1S/C13H15N5O2S/c1-7-3-5-9(6-4-7)10-15-13(18-17-10)21-8(2)11(19)16-12(14)20/h3-6,8H,1-2H3,(H,15,17,18)(H3,14,16,19,20)/t8-/m0/s1
InChIKeyYIKNDTBNIAYAES-QMMMGPOBSA-N
XLogP1.46
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8553850
(2R)-N-carbamoyl-3-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 7908451
N-carbamoyl-3-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 16618645
(2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7351654
(2R)-N-[(4-methylphenyl)methyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738918
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554589
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 18289460
(2S)-N-(3,4-dimethoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554250
(2S)-N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554215
(2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 7557137
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9292663
(2S)-N-[(2-chlorophenyl)methyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554176

Frequently Asked Questions

What is the IUPAC name of (2S)-N-carbamoyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-carbamoyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 7818255) is (2S)-N-carbamoyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-carbamoyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-carbamoyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(-c2nc(S[C@@H](C)C(=O)NC(N)=O)n[nH]2)cc1.
What is the InChIKey of (2S)-N-carbamoyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is YIKNDTBNIAYAES-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15N5O2S/c1-7-3-5-9(6-4-7)10-15-13(18-17-10)21-8(2)11(19)16-12(14)20/h3-6,8H,1-2H3,(H,15,17,18)(H3,14,16,19,20)/t8-/m0/s1.
What are the key properties of (2S)-N-carbamoyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-carbamoyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 305.36 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-carbamoyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 7818255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).