2-(4-methylphenyl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide

C12H14N4OS — CID 2977752

IUPAC2-(4-methylphenyl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESCc1ccc(SC(C)C(=O)Nc2ncn[nH]2)cc1
InChIInChI=1S/C12H14N4OS/c1-8-3-5-10(6-4-8)18-9(2)11(17)15-12-13-7-14-16-12/h3-7,9H,1-2H3,(H2,13,14,15,16,17)
InChIKeyBQPRBYLILBRUER-UHFFFAOYSA-N
MW262.34 g/mol
LogP2.23
Rot. Bonds4

About 2-(4-methylphenyl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide

2-(4-methylphenyl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide (PubChem CID 2977752) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide
PubChem CID2977752
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name2-(4-methylphenyl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESCc1ccc(SC(C)C(=O)Nc2ncn[nH]2)cc1
InChIInChI=1S/C12H14N4OS/c1-8-3-5-10(6-4-8)18-9(2)11(17)15-12-13-7-14-16-12/h3-7,9H,1-2H3,(H2,13,14,15,16,17)
InChIKeyBQPRBYLILBRUER-UHFFFAOYSA-N
XLogP2.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)propanamide
CID 2232967
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-methylsulfanylphenyl)propanamide
CID 9180009
(2R)-2-(4-methylphenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 2232086
2-(4-methylphenyl)sulfanyl-N-pyridin-4-ylpropanamide
CID 2978000
2-bromo-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 82110523
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 2113012
2-methoxy-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 115589055
(2S)-2-(4-methylphenyl)sulfanyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100636584
(2S)-N-(4-bromophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 126133104
N-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 2943102
(2R)-N-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 6927703
(2S)-N-(2,6-difluorophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 978027

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide (CID 2977752) is 2-(4-methylphenyl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide is Cc1ccc(SC(C)C(=O)Nc2ncn[nH]2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide?
The InChIKey is BQPRBYLILBRUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-8-3-5-10(6-4-8)18-9(2)11(17)15-12-13-7-14-16-12/h3-7,9H,1-2H3,(H2,13,14,15,16,17).
What are the key properties of 2-(4-methylphenyl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide?
2-(4-methylphenyl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide has a molecular weight of 262.34 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide is sourced from PubChem (CID 2977752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).