4-(4-chloro-3-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C14H11ClN4OS — CID 107622235

IUPAC4-(4-chloro-3-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(-n2c(-c3ccncc3)n[nH]c2=S)ccc1Cl
InChIInChI=1S/C14H11ClN4OS/c1-20-12-8-10(2-3-11(12)15)19-13(17-18-14(19)21)9-4-6-16-7-5-9/h2-8H,1H3,(H,18,21)
InChIKeyHCVKVAZEZMEFHD-UHFFFAOYSA-N
MW318.79 g/mol
LogP3.65
Rot. Bonds3

About 4-(4-chloro-3-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-(4-chloro-3-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 107622235) has the molecular formula C14H11ClN4OS and a molecular weight of 318.79 g/mol. Its IUPAC name is 4-(4-chloro-3-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chloro-3-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID107622235
Molecular FormulaC14H11ClN4OS
Molecular Weight318.79 g/mol
Exact Mass318.03
IUPAC Name4-(4-chloro-3-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(-n2c(-c3ccncc3)n[nH]c2=S)ccc1Cl
InChIInChI=1S/C14H11ClN4OS/c1-20-12-8-10(2-3-11(12)15)19-13(17-18-14(19)21)9-4-6-16-7-5-9/h2-8H,1H3,(H,18,21)
InChIKeyHCVKVAZEZMEFHD-UHFFFAOYSA-N
XLogP3.65
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chlorophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 738544
4-(4-bromophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 917341
4-(3-chloro-4-methoxyphenyl)-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2375063
4-(4-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 748078
4-(3-fluoro-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 79050145
4-(2-chloro-4-iodophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 107607141
4-(2-bromo-5-chloro-4-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 104724552
3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 56683997
3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 789064
4-(4-bromo-3-methoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 82861054
4-(4-chlorophenyl)-3-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1H-1,2,4-triazole-5-thione
CID 132516254
3-(4-methoxyphenyl)-4-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5311680

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chloro-3-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 107622235) is 4-(4-chloro-3-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chloro-3-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chloro-3-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is COc1cc(-n2c(-c3ccncc3)n[nH]c2=S)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is HCVKVAZEZMEFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4OS/c1-20-12-8-10(2-3-11(12)15)19-13(17-18-14(19)21)9-4-6-16-7-5-9/h2-8H,1H3,(H,18,21).
What are the key properties of 4-(4-chloro-3-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-(4-chloro-3-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 318.79 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107622235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).