3-(3,5-dimethylphenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide

C16H22N4OS — CID 99696500

IUPAC3-(3,5-dimethylphenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide
SMILESCc1cc(C)cc(CCC(=O)NCCn2c(C)n[nH]c2=S)c1
InChIInChI=1S/C16H22N4OS/c1-11-8-12(2)10-14(9-11)4-5-15(21)17-6-7-20-13(3)18-19-16(20)22/h8-10H,4-7H2,1-3H3,(H,17,21)(H,19,22)
InChIKeyOQFVPBOTVGWNLS-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.61
Rot. Bonds6

About 3-(3,5-dimethylphenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide

3-(3,5-dimethylphenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide (PubChem CID 99696500) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide
PubChem CID99696500
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name3-(3,5-dimethylphenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide
SMILESCc1cc(C)cc(CCC(=O)NCCn2c(C)n[nH]c2=S)c1
InChIInChI=1S/C16H22N4OS/c1-11-8-12(2)10-14(9-11)4-5-15(21)17-6-7-20-13(3)18-19-16(20)22/h8-10H,4-7H2,1-3H3,(H,17,21)(H,19,22)
InChIKeyOQFVPBOTVGWNLS-UHFFFAOYSA-N
XLogP2.61
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 24554261
2-[2-[3-(3,5-dimethylphenyl)propanoylamino]ethylsulfanyl]acetic acid
CID 120526672
2-hydroxy-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-propan-2-ylbenzamide
CID 99812483
N-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 75444731
(2S)-2-(2,6-dichlorophenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide
CID 99812504
6-[3-(3,5-dimethylphenyl)propanoylamino]hexanoic acid
CID 120522582
N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-pyridin-2-ylpropanamide
CID 71989293
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24554277
N-(3-hydroxypropyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 78854915
1-[3-(1-methoxyethyl)phenyl]-3-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea
CID 102559311
N-[3-(4-methoxyphenyl)propyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55977060
N-(3-ethoxypropyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 27680728

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide?
The IUPAC name of 3-(3,5-dimethylphenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide (CID 99696500) is 3-(3,5-dimethylphenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide?
The canonical SMILES for 3-(3,5-dimethylphenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide is Cc1cc(C)cc(CCC(=O)NCCn2c(C)n[nH]c2=S)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide?
The InChIKey is OQFVPBOTVGWNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-11-8-12(2)10-14(9-11)4-5-15(21)17-6-7-20-13(3)18-19-16(20)22/h8-10H,4-7H2,1-3H3,(H,17,21)(H,19,22).
What are the key properties of 3-(3,5-dimethylphenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide?
3-(3,5-dimethylphenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide has a molecular weight of 318.45 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-N-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]propanamide is sourced from PubChem (CID 99696500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).