3-[(1-methylpyrrol-2-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C11H14N4S — CID 17060521

IUPAC3-[(1-methylpyrrol-2-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(Cc2cccn2C)n[nH]c1=S
InChIInChI=1S/C11H14N4S/c1-3-6-15-10(12-13-11(15)16)8-9-5-4-7-14(9)2/h3-5,7H,1,6,8H2,2H3,(H,13,16)
InChIKeyJKJHALCWZBNECS-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.06
Rot. Bonds4

About 3-[(1-methylpyrrol-2-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-[(1-methylpyrrol-2-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 17060521) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 3-[(1-methylpyrrol-2-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(1-methylpyrrol-2-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID17060521
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name3-[(1-methylpyrrol-2-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(Cc2cccn2C)n[nH]c1=S
InChIInChI=1S/C11H14N4S/c1-3-6-15-10(12-13-11(15)16)8-9-5-4-7-14(9)2/h3-5,7H,1,6,8H2,2H3,(H,13,16)
InChIKeyJKJHALCWZBNECS-UHFFFAOYSA-N
XLogP2.06
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1-methylpyrrol-2-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 2049992
3-(2,2-dimethylpropyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 53263754
DISODIUM 4-ALLYL-5-[4-(4-ALLYL-5-SULFIDO-4H-1,2,4-TRIAZOL-3-YL)BUTYL]-4H-1,2,4-TRIAZOL-3-YLSULFIDE
CID 126957358
3-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 956147
3-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 1092834
3-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 1092866
3-(diphenylphosphorylmethyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 135398278
3-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 1383640
3-[(3-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 972509
3-(4-tert-butylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 695154
3-[(2-bromo-4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 53263673
3-(2-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 695720

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrrol-2-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(1-methylpyrrol-2-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 17060521) is 3-[(1-methylpyrrol-2-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(1-methylpyrrol-2-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(1-methylpyrrol-2-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(Cc2cccn2C)n[nH]c1=S.
What is the InChIKey of 3-[(1-methylpyrrol-2-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JKJHALCWZBNECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-3-6-15-10(12-13-11(15)16)8-9-5-4-7-14(9)2/h3-5,7H,1,6,8H2,2H3,(H,13,16).
What are the key properties of 3-[(1-methylpyrrol-2-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[(1-methylpyrrol-2-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 234.33 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrrol-2-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17060521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).