2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide

C17H22ClN5OS — CID 4819949

IUPAC2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
SMILESCC1CCC(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2N)CC1
InChIInChI=1S/C17H22ClN5OS/c1-11-5-7-14(8-6-11)20-15(24)10-25-17-22-21-16(23(17)19)12-3-2-4-13(18)9-12/h2-4,9,11,14H,5-8,10,19H2,1H3,(H,20,24)
InChIKeyOAUBBMDPNFLDLN-UHFFFAOYSA-N
MW379.92 g/mol
LogP3.10
Rot. Bonds5

About 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide

2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide (PubChem CID 4819949) has the molecular formula C17H22ClN5OS and a molecular weight of 379.92 g/mol. Its IUPAC name is 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
PubChem CID4819949
Molecular FormulaC17H22ClN5OS
Molecular Weight379.92 g/mol
Exact Mass379.12
IUPAC Name2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
SMILESCC1CCC(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2N)CC1
InChIInChI=1S/C17H22ClN5OS/c1-11-5-7-14(8-6-11)20-15(24)10-25-17-22-21-16(23(17)19)12-3-2-4-13(18)9-12/h2-4,9,11,14H,5-8,10,19H2,1H3,(H,20,24)
InChIKeyOAUBBMDPNFLDLN-UHFFFAOYSA-N
XLogP3.10
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.92
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 2590885
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 7272688
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2590747
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 2590734
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2575960
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2575973
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-heptan-2-ylacetamide
CID 78622632
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 7846445
(2S)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 7483673
(2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 40609741
methyl 1-[2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 7483627
3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 663129

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide (CID 4819949) is 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide is CC1CCC(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2N)CC1.
What is the InChIKey of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide?
The InChIKey is OAUBBMDPNFLDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5OS/c1-11-5-7-14(8-6-11)20-15(24)10-25-17-22-21-16(23(17)19)12-3-2-4-13(18)9-12/h2-4,9,11,14H,5-8,10,19H2,1H3,(H,20,24).
What are the key properties of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide?
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide has a molecular weight of 379.92 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide is sourced from PubChem (CID 4819949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).