N-(4-methoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine

C14H18N4OS — CID 16757347

IUPACN-(4-methoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(Nc2nc(SCC=C(C)C)n[nH]2)cc1
InChIInChI=1S/C14H18N4OS/c1-10(2)8-9-20-14-16-13(17-18-14)15-11-4-6-12(19-3)7-5-11/h4-8H,9H2,1-3H3,(H2,15,16,17,18)
InChIKeyGXENVILYFMNKAL-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.62
Rot. Bonds6

About N-(4-methoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine

N-(4-methoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine (PubChem CID 16757347) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine
PubChem CID16757347
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC NameN-(4-methoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(Nc2nc(SCC=C(C)C)n[nH]2)cc1
InChIInChI=1S/C14H18N4OS/c1-10(2)8-9-20-14-16-13(17-18-14)15-11-4-6-12(19-3)7-5-11/h4-8H,9H2,1-3H3,(H2,15,16,17,18)
InChIKeyGXENVILYFMNKAL-UHFFFAOYSA-N
XLogP3.62
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-{[(2-fluorophenyl)methyl]sulfanyl}-N-(4-methoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 9862331
5-(benzylsulfanyl)-N-(4-methoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 9883247
N-(3,4-dimethoxyphenyl)-5-[(3-methylbut-2-en-1-yl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 16755845
N-(4-methoxyphenyl)-5-{[(2-methoxyphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-amine
CID 9798133
5-[(cyclohexylmethyl)sulfanyl]-N-(4-methoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 9861819
5-{[(3,4-difluorophenyl)methyl]sulfanyl}-N-(4-methoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 9884688
5-{[(2-methoxyphenyl)methyl]sulfanyl}-N-(2-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 16757238
5-(benzylsulfanyl)-N-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 16757446
N-(3,4-dimethoxyphenyl)-5-{[(2-fluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-amine
CID 16757449
5-[(cyclohexylmethyl)sulfanyl]-N-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 16757452
N-(3,4-dimethoxyphenyl)-5-{[(2-methoxyphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-amine
CID 16757448
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 2343308

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-(4-methoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine (CID 16757347) is N-(4-methoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-(4-methoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine is COc1ccc(Nc2nc(SCC=C(C)C)n[nH]2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is GXENVILYFMNKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-10(2)8-9-20-14-16-13(17-18-14)15-11-4-6-12(19-3)7-5-11/h4-8H,9H2,1-3H3,(H2,15,16,17,18).
What are the key properties of N-(4-methoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine?
N-(4-methoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 290.39 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 16757347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).