N-[[1-(3-methylphenyl)cyclohexyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

C21H30N4OS — CID 47058889

IUPACN-[[1-(3-methylphenyl)cyclohexyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NCC1(c2cccc(C)c2)CCCCC1
InChIInChI=1S/C21H30N4OS/c1-3-8-18-23-24-20(27)25(18)14-19(26)22-15-21(11-5-4-6-12-21)17-10-7-9-16(2)13-17/h7,9-10,13H,3-6,8,11-12,14-15H2,1-2H3,(H,22,26)(H,24,27)
InChIKeyCSGRTDNKPZCOFV-UHFFFAOYSA-N
MW386.57 g/mol
LogP4.22
Rot. Bonds7

About N-[[1-(3-methylphenyl)cyclohexyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

N-[[1-(3-methylphenyl)cyclohexyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 47058889) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is N-[[1-(3-methylphenyl)cyclohexyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[[1-(3-methylphenyl)cyclohexyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID47058889
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC NameN-[[1-(3-methylphenyl)cyclohexyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)NCC1(c2cccc(C)c2)CCCCC1
InChIInChI=1S/C21H30N4OS/c1-3-8-18-23-24-20(27)25(18)14-19(26)22-15-21(11-5-4-6-12-21)17-10-7-9-16(2)13-17/h7,9-10,13H,3-6,8,11-12,14-15H2,1-2H3,(H,22,26)(H,24,27)
InChIKeyCSGRTDNKPZCOFV-UHFFFAOYSA-N
XLogP4.22
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 56548263
3-amino-N-[[1-(3-methylphenyl)cyclohexyl]methyl]propanamide
CID 119295111
4-amino-N-[[1-(3-methylphenyl)cyclohexyl]methyl]pentanamide;hydrochloride
CID 120560680
N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 30789657
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 47122715
N-[(4-bromothiophen-2-yl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 47058899
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]acetamide
CID 60515205
ethyl 1-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]cyclohexane-1-carboxylate
CID 55767529
N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 60515016
N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 99634040
N-[2-(dimethylamino)-2-phenylethyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 51250905
N-(1,2-diphenylethyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 46564504

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methylphenyl)cyclohexyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[[1-(3-methylphenyl)cyclohexyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 47058889) is N-[[1-(3-methylphenyl)cyclohexyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[[1-(3-methylphenyl)cyclohexyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[[1-(3-methylphenyl)cyclohexyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)NCC1(c2cccc(C)c2)CCCCC1.
What is the InChIKey of N-[[1-(3-methylphenyl)cyclohexyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is CSGRTDNKPZCOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-3-8-18-23-24-20(27)25(18)14-19(26)22-15-21(11-5-4-6-12-21)17-10-7-9-16(2)13-17/h7,9-10,13H,3-6,8,11-12,14-15H2,1-2H3,(H,22,26)(H,24,27).
What are the key properties of N-[[1-(3-methylphenyl)cyclohexyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
N-[[1-(3-methylphenyl)cyclohexyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 386.57 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methylphenyl)cyclohexyl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 47058889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).