3-cyclohexylsulfanyl-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine

C17H23N5OS — CID 28701384

IUPAC3-cyclohexylsulfanyl-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine
SMILESCCOc1ccc(/C=N\Nc2nc(SC3CCCCC3)n[nH]2)cc1
InChIInChI=1S/C17H23N5OS/c1-2-23-14-10-8-13(9-11-14)12-18-20-16-19-17(22-21-16)24-15-6-4-3-5-7-15/h8-12,15H,2-7H2,1H3,(H2,19,20,21,22)/b18-12-
InChIKeyPYTNQBNEAYIVNL-PDGQHHTCSA-N
MW345.47 g/mol
LogP4.07
Rot. Bonds7

About 3-cyclohexylsulfanyl-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine

3-cyclohexylsulfanyl-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine (PubChem CID 28701384) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-cyclohexylsulfanyl-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-cyclohexylsulfanyl-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine
PubChem CID28701384
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name3-cyclohexylsulfanyl-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine
SMILESCCOc1ccc(/C=N\Nc2nc(SC3CCCCC3)n[nH]2)cc1
InChIInChI=1S/C17H23N5OS/c1-2-23-14-10-8-13(9-11-14)12-18-20-16-19-17(22-21-16)24-15-6-4-3-5-7-15/h8-12,15H,2-7H2,1H3,(H2,19,20,21,22)/b18-12-
InChIKeyPYTNQBNEAYIVNL-PDGQHHTCSA-N
XLogP4.07
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-cyclohexylsulfanyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazol-5-amine
CID 28958312
N-(4-bromo-2-methylphenyl)-2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28701394
4-[(Z)-[[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]phenol
CID 135958666
ethyl 4-cyano-5-[[2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 28701389
N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 41177696
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-6-methyl-1H-benzimidazol-2-amine
CID 110511818
cyclopentyl 2-[[5-[(2Z)-2-[[3-methoxy-4-(pyrazol-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 28761755
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-nitroaniline
CID 6131807
4-[[[3-[(3,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]-2-ethoxyphenol
CID 4770334
N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 5348565
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-amine
CID 7830143
2-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-4-propyl-1H-pyrimidin-6-one
CID 136732880

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylsulfanyl-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-cyclohexylsulfanyl-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine (CID 28701384) is 3-cyclohexylsulfanyl-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-cyclohexylsulfanyl-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-cyclohexylsulfanyl-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine is CCOc1ccc(/C=N\Nc2nc(SC3CCCCC3)n[nH]2)cc1.
What is the InChIKey of 3-cyclohexylsulfanyl-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine?
The InChIKey is PYTNQBNEAYIVNL-PDGQHHTCSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-2-23-14-10-8-13(9-11-14)12-18-20-16-19-17(22-21-16)24-15-6-4-3-5-7-15/h8-12,15H,2-7H2,1H3,(H2,19,20,21,22)/b18-12-.
What are the key properties of 3-cyclohexylsulfanyl-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine?
3-cyclohexylsulfanyl-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine has a molecular weight of 345.47 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylsulfanyl-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 28701384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).