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

C16H19ClN4OS — CID 17136630

IUPACN-(2-chlorophenyl)-3-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(CC)nnc1SCCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C16H19ClN4OS/c1-3-10-21-14(4-2)19-20-16(21)23-11-9-15(22)18-13-8-6-5-7-12(13)17/h3,5-8H,1,4,9-11H2,2H3,(H,18,22)
InChIKeySWWMNOWRGDRYEX-UHFFFAOYSA-N
MW350.88 g/mol
LogP3.80
Rot. Bonds8

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

N-(2-chlorophenyl)-3-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 17136630) has the molecular formula C16H19ClN4OS and a molecular weight of 350.88 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-3-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID17136630
Molecular FormulaC16H19ClN4OS
Molecular Weight350.88 g/mol
Exact Mass350.10
IUPAC NameN-(2-chlorophenyl)-3-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(CC)nnc1SCCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C16H19ClN4OS/c1-3-10-21-14(4-2)19-20-16(21)23-11-9-15(22)18-13-8-6-5-7-12(13)17/h3,5-8H,1,4,9-11H2,2H3,(H,18,22)
InChIKeySWWMNOWRGDRYEX-UHFFFAOYSA-N
XLogP3.80
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.88
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 17136642
3-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 17136882
N-(2,5-dichlorophenyl)-3-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17136467
2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 3936038
N-(2-chlorophenyl)-2-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 4026247
N-(2-chlorophenyl)-2-[[4-prop-2-enyl-5-[(4-propylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19212966
N-(2-chlorophenyl)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126369965
N-(4-chlorophenyl)-3-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17136872
N-[[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126348017
N-(2-chlorophenyl)-2-[5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 2978022
N-(2-chlorophenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 17387870
N-(2-chlorophenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4988859

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-3-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(2-chlorophenyl)-3-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 17136630) is N-(2-chlorophenyl)-3-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2-chlorophenyl)-3-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2-chlorophenyl)-3-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C=CCn1c(CC)nnc1SCCC(=O)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-3-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is SWWMNOWRGDRYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4OS/c1-3-10-21-14(4-2)19-20-16(21)23-11-9-15(22)18-13-8-6-5-7-12(13)17/h3,5-8H,1,4,9-11H2,2H3,(H,18,22).
What are the key properties of N-(2-chlorophenyl)-3-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(2-chlorophenyl)-3-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 350.88 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-3-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 17136630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).