N-[2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]cyclohexanecarboxamide

C20H27N5O2S — CID 55854789

IUPACN-[2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]cyclohexanecarboxamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)NCCNC(=O)C2CCCCC2)c1
InChIInChI=1S/C20H27N5O2S/c1-14-6-5-9-16(12-14)18-23-24-20(28)25(18)13-17(26)21-10-11-22-19(27)15-7-3-2-4-8-15/h5-6,9,12,15H,2-4,7-8,10-11,13H2,1H3,(H,21,26)(H,22,27)(H,24,28)
InChIKeyKKACYOBCQPPNOP-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.73
Rot. Bonds7

About N-[2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]cyclohexanecarboxamide

N-[2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]cyclohexanecarboxamide (PubChem CID 55854789) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is N-[2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]cyclohexanecarboxamide
PubChem CID55854789
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC NameN-[2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]cyclohexanecarboxamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)NCCNC(=O)C2CCCCC2)c1
InChIInChI=1S/C20H27N5O2S/c1-14-6-5-9-16(12-14)18-23-24-20(28)25(18)13-17(26)21-10-11-22-19(27)15-7-3-2-4-8-15/h5-6,9,12,15H,2-4,7-8,10-11,13H2,1H3,(H,21,26)(H,22,27)(H,24,28)
InChIKeyKKACYOBCQPPNOP-UHFFFAOYSA-N
XLogP2.73
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]cyclohexanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]cyclohexanecarboxamide (CID 55854789) is N-[2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]cyclohexanecarboxamide is Cc1cccc(-c2n[nH]c(=S)n2CC(=O)NCCNC(=O)C2CCCCC2)c1.
What is the InChIKey of N-[2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]cyclohexanecarboxamide?
The InChIKey is KKACYOBCQPPNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-14-6-5-9-16(12-14)18-23-24-20(28)25(18)13-17(26)21-10-11-22-19(27)15-7-3-2-4-8-15/h5-6,9,12,15H,2-4,7-8,10-11,13H2,1H3,(H,21,26)(H,22,27)(H,24,28).
What are the key properties of N-[2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]cyclohexanecarboxamide?
N-[2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]cyclohexanecarboxamide has a molecular weight of 401.54 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 55854789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).