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

C12H13ClN4OS — CID 851334

IUPACN-(4-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCn1cnnc1SCCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN4OS/c1-17-8-14-16-12(17)19-7-6-11(18)15-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,15,18)
InChIKeyVVYTUXKDYXHXKZ-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.59
Rot. Bonds5

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

N-(4-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 851334) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID851334
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC NameN-(4-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCn1cnnc1SCCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN4OS/c1-17-8-14-16-12(17)19-7-6-11(18)15-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,15,18)
InChIKeyVVYTUXKDYXHXKZ-UHFFFAOYSA-N
XLogP2.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(4-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 851334) is N-(4-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(4-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cn1cnnc1SCCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is VVYTUXKDYXHXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c1-17-8-14-16-12(17)19-7-6-11(18)15-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,15,18).
What are the key properties of N-(4-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(4-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 296.78 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 851334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).