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

C14H13ClN4S — CID 2049992

IUPAC4-(4-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCn1cccc1Cc1n[nH]c(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN4S/c1-18-8-2-3-12(18)9-13-16-17-14(20)19(13)11-6-4-10(15)5-7-11/h2-8H,9H2,1H3,(H,17,20)
InChIKeyYZZMFKPKQNEQEZ-UHFFFAOYSA-N
MW304.81 g/mol
LogP3.51
Rot. Bonds3

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

4-(4-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2049992) has the molecular formula C14H13ClN4S and a molecular weight of 304.81 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID2049992
Molecular FormulaC14H13ClN4S
Molecular Weight304.81 g/mol
Exact Mass304.05
IUPAC Name4-(4-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCn1cccc1Cc1n[nH]c(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN4S/c1-18-8-2-3-12(18)9-13-16-17-14(20)19(13)11-6-4-10(15)5-7-11/h2-8H,9H2,1H3,(H,17,20)
InChIKeyYZZMFKPKQNEQEZ-UHFFFAOYSA-N
XLogP3.51
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.81
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11335642
3-[(1-methylpyrrol-2-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 17060521
4-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 2732211
3-[(2-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 5129956
N-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5308639
3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 789064
3-[(2,3-dichlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11439084
4-(4-chlorophenyl)-3-(2-cyclohexylethyl)-1H-1,2,4-triazole-5-thione
CID 57402360
3-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11847100
3-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 17372011
2-[[4-(4-chlorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 20865190
4-(4-methylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 11460397

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 2049992) is 4-(4-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]-1H-1,2,4-triazole-5-thione is Cn1cccc1Cc1n[nH]c(=S)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is YZZMFKPKQNEQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4S/c1-18-8-2-3-12(18)9-13-16-17-14(20)19(13)11-6-4-10(15)5-7-11/h2-8H,9H2,1H3,(H,17,20).
What are the key properties of 4-(4-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-(4-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 304.81 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2049992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).