3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide

C16H20N4OS — CID 142257255

IUPAC3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide
SMILESC=CCn1c(CCC(N)=O)nnc1SCc1cccc(C)c1
InChIInChI=1S/C16H20N4OS/c1-3-9-20-15(8-7-14(17)21)18-19-16(20)22-11-13-6-4-5-12(2)10-13/h3-6,10H,1,7-9,11H2,2H3,(H2,17,21)
InChIKeyMMQOXZGVILWQOQ-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.48
Rot. Bonds8

About 3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide

3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide (PubChem CID 142257255) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide
PubChem CID142257255
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide
SMILESC=CCn1c(CCC(N)=O)nnc1SCc1cccc(C)c1
InChIInChI=1S/C16H20N4OS/c1-3-9-20-15(8-7-14(17)21)18-19-16(20)22-11-13-6-4-5-12(2)10-13/h3-6,10H,1,7-9,11H2,2H3,(H2,17,21)
InChIKeyMMQOXZGVILWQOQ-UHFFFAOYSA-N
XLogP2.48
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.48
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

N-benzyl-5-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide
CID 59856003
N-(cyclohepta-1,4,6-trien-1-ylmethyl)-3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide
CID 142257325
N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-2-(1-methylpyrrol-3-yl)acetamide
CID 26346520
3-[(3,4-dimethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 21165752
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19634671
5-(methoxymethyl)-N-[[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 26363451
3-[5-[(3-bromophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 51202626
3-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19716547
3-(2-ethoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19732004
3-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 3495231
3-(4-ethyl-5-methylthiophen-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19721689
3-[4-(2-methylpropyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]propanamide
CID 46822650

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide (CID 142257255) is 3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide is C=CCn1c(CCC(N)=O)nnc1SCc1cccc(C)c1.
What is the InChIKey of 3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide?
The InChIKey is MMQOXZGVILWQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-3-9-20-15(8-7-14(17)21)18-19-16(20)22-11-13-6-4-5-12(2)10-13/h3-6,10H,1,7-9,11H2,2H3,(H2,17,21).
What are the key properties of 3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide?
3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide has a molecular weight of 316.43 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 142257255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).