N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

C21H23N5O2S — CID 17369096

IUPACN-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESC/C(=N/Nc1nc(SCc2c(C)cc(C)cc2C)n[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N5O2S/c1-12-7-13(2)17(14(3)8-12)10-29-21-22-20(25-26-21)24-23-15(4)16-5-6-18-19(9-16)28-11-27-18/h5-9H,10-11H2,1-4H3,(H2,22,24,25,26)/b23-15-
InChIKeyDPYURLBLXYFTOK-HAHDFKILSA-N
MW409.52 g/mol
LogP4.59
Rot. Bonds6

About N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 17369096) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID17369096
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC NameN-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESC/C(=N/Nc1nc(SCc2c(C)cc(C)cc2C)n[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N5O2S/c1-12-7-13(2)17(14(3)8-12)10-29-21-22-20(25-26-21)24-23-15(4)16-5-6-18-19(9-16)28-11-27-18/h5-9H,10-11H2,1-4H3,(H2,22,24,25,26)/b23-15-
InChIKeyDPYURLBLXYFTOK-HAHDFKILSA-N
XLogP4.59
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7913963
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7914076
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-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 17369520
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7913924
2-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135824188
N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 17369133
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
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-(3-methylphenyl)-1H-1,2,4-triazol-5-amine
CID 69421427
N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 17369066

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 17369096) is N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is C/C(=N/Nc1nc(SCc2c(C)cc(C)cc2C)n[nH]1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is DPYURLBLXYFTOK-HAHDFKILSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-12-7-13(2)17(14(3)8-12)10-29-21-22-20(25-26-21)24-23-15(4)16-5-6-18-19(9-16)28-11-27-18/h5-9H,10-11H2,1-4H3,(H2,22,24,25,26)/b23-15-.
What are the key properties of N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 409.52 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 17369096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).