3-(3-methylbutylsulfanyl)-N-[(Z)-1-phenylethylideneamino]-1H-1,2,4-triazol-5-amine

C15H21N5S — CID 41177711

IUPAC3-(3-methylbutylsulfanyl)-N-[(Z)-1-phenylethylideneamino]-1H-1,2,4-triazol-5-amine
SMILESC/C(=N/Nc1nc(SCCC(C)C)n[nH]1)c1ccccc1
InChIInChI=1S/C15H21N5S/c1-11(2)9-10-21-15-16-14(19-20-15)18-17-12(3)13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H2,16,18,19,20)/b17-12-
InChIKeyRENHFDYZRCIOLF-ATVHPVEESA-N
MW303.44 g/mol
LogP3.78
Rot. Bonds7

About 3-(3-methylbutylsulfanyl)-N-[(Z)-1-phenylethylideneamino]-1H-1,2,4-triazol-5-amine

3-(3-methylbutylsulfanyl)-N-[(Z)-1-phenylethylideneamino]-1H-1,2,4-triazol-5-amine (PubChem CID 41177711) has the molecular formula C15H21N5S and a molecular weight of 303.44 g/mol. Its IUPAC name is 3-(3-methylbutylsulfanyl)-N-[(Z)-1-phenylethylideneamino]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-(3-methylbutylsulfanyl)-N-[(Z)-1-phenylethylideneamino]-1H-1,2,4-triazol-5-amine
PubChem CID41177711
Molecular FormulaC15H21N5S
Molecular Weight303.44 g/mol
Exact Mass303.15
IUPAC Name3-(3-methylbutylsulfanyl)-N-[(Z)-1-phenylethylideneamino]-1H-1,2,4-triazol-5-amine
SMILESC/C(=N/Nc1nc(SCCC(C)C)n[nH]1)c1ccccc1
InChIInChI=1S/C15H21N5S/c1-11(2)9-10-21-15-16-14(19-20-15)18-17-12(3)13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H2,16,18,19,20)/b17-12-
InChIKeyRENHFDYZRCIOLF-ATVHPVEESA-N
XLogP3.78
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-propylsulfanyl-1H-1,2,4-triazol-5-amine
CID 6210709
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7913924
N-(1,3-benzothiazol-2-yl)-2-[[5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28691518
N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7914071
3-benzylsulfanyl-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-1,2,4-triazol-5-amine
CID 7913991
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 7914151
N-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 28691528
N-[(E)-1-pyridin-2-ylethylideneamino]-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 7914135
N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 17369520
N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[[5-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28964128
methyl 2-[[5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6210253
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7914076

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylsulfanyl)-N-[(Z)-1-phenylethylideneamino]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-(3-methylbutylsulfanyl)-N-[(Z)-1-phenylethylideneamino]-1H-1,2,4-triazol-5-amine (CID 41177711) is 3-(3-methylbutylsulfanyl)-N-[(Z)-1-phenylethylideneamino]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-(3-methylbutylsulfanyl)-N-[(Z)-1-phenylethylideneamino]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-(3-methylbutylsulfanyl)-N-[(Z)-1-phenylethylideneamino]-1H-1,2,4-triazol-5-amine is C/C(=N/Nc1nc(SCCC(C)C)n[nH]1)c1ccccc1.
What is the InChIKey of 3-(3-methylbutylsulfanyl)-N-[(Z)-1-phenylethylideneamino]-1H-1,2,4-triazol-5-amine?
The InChIKey is RENHFDYZRCIOLF-ATVHPVEESA-N. The full InChI is InChI=1S/C15H21N5S/c1-11(2)9-10-21-15-16-14(19-20-15)18-17-12(3)13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H2,16,18,19,20)/b17-12-.
What are the key properties of 3-(3-methylbutylsulfanyl)-N-[(Z)-1-phenylethylideneamino]-1H-1,2,4-triazol-5-amine?
3-(3-methylbutylsulfanyl)-N-[(Z)-1-phenylethylideneamino]-1H-1,2,4-triazol-5-amine has a molecular weight of 303.44 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylsulfanyl)-N-[(Z)-1-phenylethylideneamino]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 41177711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).