(2S)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide

C17H19ClN4OS — CID 7515579

IUPAC(2S)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)NC2CC2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN4OS/c1-3-10-22-15(12-4-6-13(18)7-5-12)20-21-17(22)24-11(2)16(23)19-14-8-9-14/h3-7,11,14H,1,8-10H2,2H3,(H,19,23)/t11-/m0/s1
InChIKeyQDNBQTKHCDXPHV-NSHDSACASA-N
MW362.89 g/mol
LogP3.54
Rot. Bonds7

About (2S)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide

(2S)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide (PubChem CID 7515579) has the molecular formula C17H19ClN4OS and a molecular weight of 362.89 g/mol. Its IUPAC name is (2S)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
PubChem CID7515579
Molecular FormulaC17H19ClN4OS
Molecular Weight362.89 g/mol
Exact Mass362.10
IUPAC Name(2S)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)NC2CC2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN4OS/c1-3-10-22-15(12-4-6-13(18)7-5-12)20-21-17(22)24-11(2)16(23)19-14-8-9-14/h3-7,11,14H,1,8-10H2,2H3,(H,19,23)/t11-/m0/s1
InChIKeyQDNBQTKHCDXPHV-NSHDSACASA-N
XLogP3.54
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.89
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide with MolForge

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Related Compounds

2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 17409420
(2R)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide
CID 8887943
(2R)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 7869634
(2S)-N-cyclohexyl-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40744742
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 6500933
(2S)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7170050
(2R)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 7869619
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 18290483
N-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782487
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 7869592
2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)propanamide
CID 78547132
N-cyclopropyl-2-[[5-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977974

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide?
The IUPAC name of (2S)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide (CID 7515579) is (2S)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide.
What is the SMILES notation for (2S)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide?
The canonical SMILES for (2S)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide is C=CCn1c(S[C@@H](C)C(=O)NC2CC2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide?
The InChIKey is QDNBQTKHCDXPHV-NSHDSACASA-N. The full InChI is InChI=1S/C17H19ClN4OS/c1-3-10-22-15(12-4-6-13(18)7-5-12)20-21-17(22)24-11(2)16(23)19-14-8-9-14/h3-7,11,14H,1,8-10H2,2H3,(H,19,23)/t11-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide?
(2S)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide has a molecular weight of 362.89 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide is sourced from PubChem (CID 7515579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).