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

C15H18N6O2S — CID 28958312

IUPAC3-cyclohexylsulfanyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazol-5-amine
SMILESO=[N+]([O-])c1ccc(/C=N\Nc2nc(SC3CCCCC3)n[nH]2)cc1
InChIInChI=1S/C15H18N6O2S/c22-21(23)12-8-6-11(7-9-12)10-16-18-14-17-15(20-19-14)24-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H2,17,18,19,20)/b16-10-
InChIKeyDYVZHGABYWWJCH-YBEGLDIGSA-N
MW346.42 g/mol
LogP3.58
Rot. Bonds6

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

3-cyclohexylsulfanyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazol-5-amine (PubChem CID 28958312) has the molecular formula C15H18N6O2S and a molecular weight of 346.42 g/mol. Its IUPAC name is 3-cyclohexylsulfanyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-cyclohexylsulfanyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazol-5-amine
PubChem CID28958312
Molecular FormulaC15H18N6O2S
Molecular Weight346.42 g/mol
Exact Mass346.12
IUPAC Name3-cyclohexylsulfanyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazol-5-amine
SMILESO=[N+]([O-])c1ccc(/C=N\Nc2nc(SC3CCCCC3)n[nH]2)cc1
InChIInChI=1S/C15H18N6O2S/c22-21(23)12-8-6-11(7-9-12)10-16-18-14-17-15(20-19-14)24-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H2,17,18,19,20)/b16-10-
InChIKeyDYVZHGABYWWJCH-YBEGLDIGSA-N
XLogP3.58
TPSA109.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexylsulfanyl-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine
CID 28701384
N-[(Z)-(4-methoxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 41177696
4-methyl-2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 86207768
4-nitro-2-[(Z)-[(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]phenolate
CID 7858194
2-[(Z)-[(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 135556752
N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 126202342
2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135697078
4,6-dimethyl-N-[(4-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 1420807
N-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619322
4-N-(4-nitrophenyl)-2-N-[(E)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6321666
6-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidine-2,4-dione
CID 3578212
4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 5377402

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylsulfanyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-cyclohexylsulfanyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazol-5-amine (CID 28958312) is 3-cyclohexylsulfanyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-cyclohexylsulfanyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-cyclohexylsulfanyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazol-5-amine is O=[N+]([O-])c1ccc(/C=N\Nc2nc(SC3CCCCC3)n[nH]2)cc1.
What is the InChIKey of 3-cyclohexylsulfanyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazol-5-amine?
The InChIKey is DYVZHGABYWWJCH-YBEGLDIGSA-N. The full InChI is InChI=1S/C15H18N6O2S/c22-21(23)12-8-6-11(7-9-12)10-16-18-14-17-15(20-19-14)24-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H2,17,18,19,20)/b16-10-.
What are the key properties of 3-cyclohexylsulfanyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazol-5-amine?
3-cyclohexylsulfanyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazol-5-amine has a molecular weight of 346.42 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylsulfanyl-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 28958312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).