2-[[5-[(4-chlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide

C15H17ClN4OS — CID 6469860

IUPAC2-[[5-[(4-chlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
SMILESCn1c(Cc2ccc(Cl)cc2)nnc1SCC(=O)NC1CC1
InChIInChI=1S/C15H17ClN4OS/c1-20-13(8-10-2-4-11(16)5-3-10)18-19-15(20)22-9-14(21)17-12-6-7-12/h2-5,12H,6-9H2,1H3,(H,17,21)
InChIKeyLWIABPXMVFBJGD-UHFFFAOYSA-N
MW336.85 g/mol
LogP2.43
Rot. Bonds6

About 2-[[5-[(4-chlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide

2-[[5-[(4-chlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide (PubChem CID 6469860) has the molecular formula C15H17ClN4OS and a molecular weight of 336.85 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
PubChem CID6469860
Molecular FormulaC15H17ClN4OS
Molecular Weight336.85 g/mol
Exact Mass336.08
IUPAC Name2-[[5-[(4-chlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
SMILESCn1c(Cc2ccc(Cl)cc2)nnc1SCC(=O)NC1CC1
InChIInChI=1S/C15H17ClN4OS/c1-20-13(8-10-2-4-11(16)5-3-10)18-19-15(20)22-9-14(21)17-12-6-7-12/h2-5,12H,6-9H2,1H3,(H,17,21)
InChIKeyLWIABPXMVFBJGD-UHFFFAOYSA-N
XLogP2.43
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide?
The IUPAC name of 2-[[5-[(4-chlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide (CID 6469860) is 2-[[5-[(4-chlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide is Cn1c(Cc2ccc(Cl)cc2)nnc1SCC(=O)NC1CC1.
What is the InChIKey of 2-[[5-[(4-chlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide?
The InChIKey is LWIABPXMVFBJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4OS/c1-20-13(8-10-2-4-11(16)5-3-10)18-19-15(20)22-9-14(21)17-12-6-7-12/h2-5,12H,6-9H2,1H3,(H,17,21).
What are the key properties of 2-[[5-[(4-chlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide?
2-[[5-[(4-chlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide has a molecular weight of 336.85 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide is sourced from PubChem (CID 6469860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).