2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C16H17ClN3O2S- — CID 6969999

IUPAC2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C([O-])CSc1nnc(C2CCCCC2)n1-c1cccc(Cl)c1
InChIInChI=1S/C16H18ClN3O2S/c17-12-7-4-8-13(9-12)20-15(11-5-2-1-3-6-11)18-19-16(20)23-10-14(21)22/h4,7-9,11H,1-3,5-6,10H2,(H,21,22)/p-1
InChIKeyAHNGNPDKILGZOB-UHFFFAOYSA-M
MW350.85 g/mol
LogP2.81
Rot. Bonds5

About 2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate

2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 6969999) has the molecular formula C16H17ClN3O2S- and a molecular weight of 350.85 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID6969999
Molecular FormulaC16H17ClN3O2S-
Molecular Weight350.85 g/mol
Exact Mass350.07
IUPAC Name2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C([O-])CSc1nnc(C2CCCCC2)n1-c1cccc(Cl)c1
InChIInChI=1S/C16H18ClN3O2S/c17-12-7-4-8-13(9-12)20-15(11-5-2-1-3-6-11)18-19-16(20)23-10-14(21)22/h4,7-9,11H,1-3,5-6,10H2,(H,21,22)/p-1
InChIKeyAHNGNPDKILGZOB-UHFFFAOYSA-M
XLogP2.81
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60607638
N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 45010658
2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391713
(2R)-2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 40591512
2-[[4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 135557650
1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2637094
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7907956
3-[(3-chlorophenyl)methylsulfanyl]-5-cyclohexyl-1,2,4-triazol-4-amine
CID 7710477
2-[[5-cyclohexyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7831325
2-[[5-cyclohexyl-4-[(Z)-naphthalen-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 9240645
2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 21373848
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 40585550

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of 2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 6969999) is 2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate is O=C([O-])CSc1nnc(C2CCCCC2)n1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is AHNGNPDKILGZOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18ClN3O2S/c17-12-7-4-8-13(9-12)20-15(11-5-2-1-3-6-11)18-19-16(20)23-10-14(21)22/h4,7-9,11H,1-3,5-6,10H2,(H,21,22)/p-1.
What are the key properties of 2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 350.85 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 6969999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).