N-(5-chloro-2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C13H15ClN4OS — CID 46625154

IUPACN-(5-chloro-2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1ccc(Cl)cc1NC(=O)C(C)Sc1nncn1C
InChIInChI=1S/C13H15ClN4OS/c1-8-4-5-10(14)6-11(8)16-12(19)9(2)20-13-17-15-7-18(13)3/h4-7,9H,1-3H3,(H,16,19)
InChIKeyROXNETAQZYZSOU-UHFFFAOYSA-N
MW310.81 g/mol
LogP2.90
Rot. Bonds4

About N-(5-chloro-2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(5-chloro-2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 46625154) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID46625154
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1ccc(Cl)cc1NC(=O)C(C)Sc1nncn1C
InChIInChI=1S/C13H15ClN4OS/c1-8-4-5-10(14)6-11(8)16-12(19)9(2)20-13-17-15-7-18(13)3/h4-7,9H,1-3H3,(H,16,19)
InChIKeyROXNETAQZYZSOU-UHFFFAOYSA-N
XLogP2.90
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51236371
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2339958
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7121087
(2R)-N-(5-chloro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8890501
(2R)-N-(2,6-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977951
(2R)-N-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanamide
CID 881396
(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2489816
N-(5-chloro-2-methylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 46622670
(2R)-N-(4-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2513738
(2R)-N-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977829
(2S)-N-(5-chloro-2-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9462286
N-(5-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 134008118

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 46625154) is N-(5-chloro-2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cc1ccc(Cl)cc1NC(=O)C(C)Sc1nncn1C.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is ROXNETAQZYZSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-8-4-5-10(14)6-11(8)16-12(19)9(2)20-13-17-15-7-18(13)3/h4-7,9H,1-3H3,(H,16,19).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(5-chloro-2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 310.81 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 46625154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).