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

C15H20N4OS — CID 64530017

IUPAC3-(3,4-dimethylphenyl)sulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
SMILESCc1ccc(SCCC(=O)NCCc2ncn[nH]2)cc1C
InChIInChI=1S/C15H20N4OS/c1-11-3-4-13(9-12(11)2)21-8-6-15(20)16-7-5-14-17-10-18-19-14/h3-4,9-10H,5-8H2,1-2H3,(H,16,20)(H,17,18,19)
InChIKeyBJLWYCBGEFDHDU-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.26
Rot. Bonds7

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

3-(3,4-dimethylphenyl)sulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide (PubChem CID 64530017) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
PubChem CID64530017
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name3-(3,4-dimethylphenyl)sulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
SMILESCc1ccc(SCCC(=O)NCCc2ncn[nH]2)cc1C
InChIInChI=1S/C15H20N4OS/c1-11-3-4-13(9-12(11)2)21-8-6-15(20)16-7-5-14-17-10-18-19-14/h3-4,9-10H,5-8H2,1-2H3,(H,16,20)(H,17,18,19)
InChIKeyBJLWYCBGEFDHDU-UHFFFAOYSA-N
XLogP2.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethylphenoxy)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64548351
3-(3,4-dimethylphenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide
CID 115628128
2-(4-ethoxyphenyl)sulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64530215
N-(2-amino-2-methylpropyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 119629181
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]dodecanamide
CID 65426736
3-methylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 64548213
3-(3,4-dimethylphenyl)sulfanyl-N-(4-hydroxypentyl)propanamide
CID 107300545
4-phenoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 64546403
3-(3,4-dimethylphenyl)sulfanyl-N-(3-hydroxy-2-methylpropyl)propanamide
CID 65034689
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 112814079
3-(3,4-dimethylphenyl)sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 78790855
2,6-dimethyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103769288

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide (CID 64530017) is 3-(3,4-dimethylphenyl)sulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide is Cc1ccc(SCCC(=O)NCCc2ncn[nH]2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The InChIKey is BJLWYCBGEFDHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-11-3-4-13(9-12(11)2)21-8-6-15(20)16-7-5-14-17-10-18-19-14/h3-4,9-10H,5-8H2,1-2H3,(H,16,20)(H,17,18,19).
What are the key properties of 3-(3,4-dimethylphenyl)sulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
3-(3,4-dimethylphenyl)sulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide has a molecular weight of 304.42 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 64530017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).