N-(4-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C14H17ClN4O2S — CID 42974855

IUPACN-(4-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCn1c(SC(C)C(=O)Nc2ccc(Cl)cc2)n[nH]c1=O
InChIInChI=1S/C14H17ClN4O2S/c1-3-8-19-13(21)17-18-14(19)22-9(2)12(20)16-11-6-4-10(15)5-7-11/h4-7,9H,3,8H2,1-2H3,(H,16,20)(H,17,21)
InChIKeyHLUVBTJLDZLGMQ-UHFFFAOYSA-N
MW340.84 g/mol
LogP2.75
Rot. Bonds6

About N-(4-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(4-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 42974855) has the molecular formula C14H17ClN4O2S and a molecular weight of 340.84 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID42974855
Molecular FormulaC14H17ClN4O2S
Molecular Weight340.84 g/mol
Exact Mass340.08
IUPAC NameN-(4-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCn1c(SC(C)C(=O)Nc2ccc(Cl)cc2)n[nH]c1=O
InChIInChI=1S/C14H17ClN4O2S/c1-3-8-19-13(21)17-18-14(19)22-9(2)12(20)16-11-6-4-10(15)5-7-11/h4-7,9H,3,8H2,1-2H3,(H,16,20)(H,17,21)
InChIKeyHLUVBTJLDZLGMQ-UHFFFAOYSA-N
XLogP2.75
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 7837063
(2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 26011317
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8627756
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42897364
(2S)-N-(3-acetylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7455410
N-(4-aminophenyl)-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 62055173
(2R)-N-(3-cyanophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7455672
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 51141622
(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 8611762
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 46621722
(2R)-N-benzyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
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(2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 42974855) is N-(4-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCCn1c(SC(C)C(=O)Nc2ccc(Cl)cc2)n[nH]c1=O.
What is the InChIKey of N-(4-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is HLUVBTJLDZLGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2S/c1-3-8-19-13(21)17-18-14(19)22-9(2)12(20)16-11-6-4-10(15)5-7-11/h4-7,9H,3,8H2,1-2H3,(H,16,20)(H,17,21).
What are the key properties of N-(4-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(4-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 340.84 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 42974855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).