3-(2-chlorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide

C13H15ClN4OS — CID 64511487

IUPAC3-(2-chlorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
SMILESCN(Cc1ncn[nH]1)C(=O)CCSc1ccccc1Cl
InChIInChI=1S/C13H15ClN4OS/c1-18(8-12-15-9-16-17-12)13(19)6-7-20-11-5-3-2-4-10(11)14/h2-5,9H,6-8H2,1H3,(H,15,16,17)
InChIKeyRTTWCTNYTOKFOA-UHFFFAOYSA-N
MW310.81 g/mol
LogP2.60
Rot. Bonds6

About 3-(2-chlorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide

3-(2-chlorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide (PubChem CID 64511487) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is 3-(2-chlorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
PubChem CID64511487
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC Name3-(2-chlorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
SMILESCN(Cc1ncn[nH]1)C(=O)CCSc1ccccc1Cl
InChIInChI=1S/C13H15ClN4OS/c1-18(8-12-15-9-16-17-12)13(19)6-7-20-11-5-3-2-4-10(11)14/h2-5,9H,6-8H2,1H3,(H,15,16,17)
InChIKeyRTTWCTNYTOKFOA-UHFFFAOYSA-N
XLogP2.60
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The IUPAC name of 3-(2-chlorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide (CID 64511487) is 3-(2-chlorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide.
What is the SMILES notation for 3-(2-chlorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The canonical SMILES for 3-(2-chlorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide is CN(Cc1ncn[nH]1)C(=O)CCSc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
The InChIKey is RTTWCTNYTOKFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-18(8-12-15-9-16-17-12)13(19)6-7-20-11-5-3-2-4-10(11)14/h2-5,9H,6-8H2,1H3,(H,15,16,17).
What are the key properties of 3-(2-chlorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide?
3-(2-chlorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide has a molecular weight of 310.81 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide is sourced from PubChem (CID 64511487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).