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

C15H18ClN3OS — CID 920318

IUPAC3-(5-chloro-2-methoxyphenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cl)cc1-c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C15H18ClN3OS/c1-20-13-8-7-10(16)9-12(13)14-17-18-15(21)19(14)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,18,21)
InChIKeySXOYEPCYIHPRBW-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.77
Rot. Bonds3

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

3-(5-chloro-2-methoxyphenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione (PubChem CID 920318) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione
PubChem CID920318
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name3-(5-chloro-2-methoxyphenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cl)cc1-c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C15H18ClN3OS/c1-20-13-8-7-10(16)9-12(13)14-17-18-15(21)19(14)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,18,21)
InChIKeySXOYEPCYIHPRBW-UHFFFAOYSA-N
XLogP4.77
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.77
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

4-allyl-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 695060
4-benzyl-5-(5-chloro-2-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 899156
4-allyl-5-(2-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 6484630
3-(4-chlorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6868326
5-(5-chloro-2-methoxyphenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 701674
4-Benzyl-5-(2-methoxy-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 864561
4-butyl-5-(5-chloro-2-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2210728
5-(4-chloro-2-methylphenoxymethyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
CID 2383099
4-benzyl-5-(3-chloro-4-methoxybenzyl)-4H-1,2,4-triazole-3-thiol
CID 974724
4-cyclohexyl-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 696380
5-(5-chloro-2-methoxyphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 701673
4-allyl-5-(5-chloro-2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 701684

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione (CID 920318) is 3-(5-chloro-2-methoxyphenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione is COc1ccc(Cl)cc1-c1n[nH]c(=S)n1C1CCCCC1.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The InChIKey is SXOYEPCYIHPRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c1-20-13-8-7-10(16)9-12(13)14-17-18-15(21)19(14)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,18,21).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
3-(5-chloro-2-methoxyphenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione has a molecular weight of 323.85 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 920318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).