4-butyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione

C11H16ClN5S — CID 5069994

IUPAC4-butyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2c(Cl)c(C)nn2C)n[nH]c1=S
InChIInChI=1S/C11H16ClN5S/c1-4-5-6-17-10(13-14-11(17)18)9-8(12)7(2)15-16(9)3/h4-6H2,1-3H3,(H,14,18)
InChIKeyZYWKVWJKAANSFN-UHFFFAOYSA-N
MW285.80 g/mol
LogP3.10
Rot. Bonds4

About 4-butyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione

4-butyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 5069994) has the molecular formula C11H16ClN5S and a molecular weight of 285.80 g/mol. Its IUPAC name is 4-butyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-butyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID5069994
Molecular FormulaC11H16ClN5S
Molecular Weight285.80 g/mol
Exact Mass285.08
IUPAC Name4-butyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2c(Cl)c(C)nn2C)n[nH]c1=S
InChIInChI=1S/C11H16ClN5S/c1-4-5-6-17-10(13-14-11(17)18)9-8(12)7(2)15-16(9)3/h4-6H2,1-3H3,(H,14,18)
InChIKeyZYWKVWJKAANSFN-UHFFFAOYSA-N
XLogP3.10
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 53.10
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

5-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 842836
5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 842843
4-butyl-3-(4-chloro-1,5-dimethyl-3-pyrazolyl)-1H-1,2,4-triazole-5-thione
CID 3331652
3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 4279202
4-amino-5-(4-chloro-3-ethyl-1-methyl-1H-pyrazol-5-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 839208
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 3401345
5-(1,3-dimethyl-1H-pyrazol-5-yl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 842819
3-(4-chloro-2,5-dimethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 843674
5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4-(3-ethoxypropyl)-4H-1,2,4-triazole-3-thiol
CID 3692055
4-butyl-3-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 4318668
3-(4-chloro-2,5-dimethylpyrazol-3-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 4549296
5-(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)-4-butyl-4H-1,2,4-triazole-3-thiol
CID 4581353

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-butyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 5069994) is 4-butyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-butyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-butyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione is CCCCn1c(-c2c(Cl)c(C)nn2C)n[nH]c1=S.
What is the InChIKey of 4-butyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZYWKVWJKAANSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5S/c1-4-5-6-17-10(13-14-11(17)18)9-8(12)7(2)15-16(9)3/h4-6H2,1-3H3,(H,14,18).
What are the key properties of 4-butyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-butyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 285.80 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(4-chloro-1,3-dimethylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5069994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).