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

C17H21ClN4OS — CID 17404002

IUPACN-[(2-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(SC(C)C(=O)NCc2ccccc2Cl)nnc1C1CC1
InChIInChI=1S/C17H21ClN4OS/c1-3-22-15(12-8-9-12)20-21-17(22)24-11(2)16(23)19-10-13-6-4-5-7-14(13)18/h4-7,11-12H,3,8-10H2,1-2H3,(H,19,23)
InChIKeyHFBJXYSDIVIWPQ-UHFFFAOYSA-N
MW364.90 g/mol
LogP3.63
Rot. Bonds7

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

N-[(2-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 17404002) has the molecular formula C17H21ClN4OS and a molecular weight of 364.90 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID17404002
Molecular FormulaC17H21ClN4OS
Molecular Weight364.90 g/mol
Exact Mass364.11
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(SC(C)C(=O)NCc2ccccc2Cl)nnc1C1CC1
InChIInChI=1S/C17H21ClN4OS/c1-3-22-15(12-8-9-12)20-21-17(22)24-11(2)16(23)19-10-13-6-4-5-7-14(13)18/h4-7,11-12H,3,8-10H2,1-2H3,(H,19,23)
InChIKeyHFBJXYSDIVIWPQ-UHFFFAOYSA-N
XLogP3.63
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 17479395
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
CID 55418573
(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
CID 8724345
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723984
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 21373939
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 8959812
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 8723807
(2S)-N-cyclopropyl-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378100
(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 8723904
(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 8724162
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8959853
(2R)-N-(2-acetylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8959860

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 17404002) is N-[(2-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCn1c(SC(C)C(=O)NCc2ccccc2Cl)nnc1C1CC1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is HFBJXYSDIVIWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4OS/c1-3-22-15(12-8-9-12)20-21-17(22)24-11(2)16(23)19-10-13-6-4-5-7-14(13)18/h4-7,11-12H,3,8-10H2,1-2H3,(H,19,23).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-[(2-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 364.90 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 17404002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).