N-(cyclohexylideneamino)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine

C16H21N5OS — CID 17348953

IUPACN-(cyclohexylideneamino)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESc1ccc(OCCSc2n[nH]c(NN=C3CCCCC3)n2)cc1
InChIInChI=1S/C16H21N5OS/c1-3-7-13(8-4-1)18-19-15-17-16(21-20-15)23-12-11-22-14-9-5-2-6-10-14/h2,5-6,9-10H,1,3-4,7-8,11-12H2,(H2,17,19,20,21)
InChIKeyAWLTUYNWXDURGX-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.71
Rot. Bonds7

About N-(cyclohexylideneamino)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine

N-(cyclohexylideneamino)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine (PubChem CID 17348953) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(cyclohexylideneamino)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-(cyclohexylideneamino)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine
PubChem CID17348953
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC NameN-(cyclohexylideneamino)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESc1ccc(OCCSc2n[nH]c(NN=C3CCCCC3)n2)cc1
InChIInChI=1S/C16H21N5OS/c1-3-7-13(8-4-1)18-19-15-17-16(21-20-15)23-12-11-22-14-9-5-2-6-10-14/h2,5-6,9-10H,1,3-4,7-8,11-12H2,(H2,17,19,20,21)
InChIKeyAWLTUYNWXDURGX-UHFFFAOYSA-N
XLogP3.71
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(cyclohexylideneamino)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine with MolForge

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

Launch Full Analysis

Related Compounds

2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 4772504
2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 17369536
5-(4-methylphenyl)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazole
CID 7557018
3-(3-phenoxypropylsulfanyl)-5-phenyl-1H-1,2,4-triazole
CID 8952543
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1H-1,2,4-triazole
CID 7556320
2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 17369538
2-(2-phenoxyethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135617877
2-(2-phenoxyethylsulfanyl)pyrimidine-4,6-diamine
CID 2291042
methyl 4-[2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate
CID 47058207
5-(4-methylphenyl)-3-(3-phenoxypropylsulfanyl)-1H-1,2,4-triazole
CID 8951172
3-(3-methylbutylsulfanyl)-N-[(Z)-1-phenylethylideneamino]-1H-1,2,4-triazol-5-amine
CID 41177711
2-[4-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]acetonitrile
CID 61346502

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylideneamino)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-(cyclohexylideneamino)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine (CID 17348953) is N-(cyclohexylideneamino)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-(cyclohexylideneamino)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-(cyclohexylideneamino)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine is c1ccc(OCCSc2n[nH]c(NN=C3CCCCC3)n2)cc1.
What is the InChIKey of N-(cyclohexylideneamino)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is AWLTUYNWXDURGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-3-7-13(8-4-1)18-19-15-17-16(21-20-15)23-12-11-22-14-9-5-2-6-10-14/h2,5-6,9-10H,1,3-4,7-8,11-12H2,(H2,17,19,20,21).
What are the key properties of N-(cyclohexylideneamino)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine?
N-(cyclohexylideneamino)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 331.44 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylideneamino)-3-(2-phenoxyethylsulfanyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 17348953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).