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

C13H15ClN4S — CID 16757345

IUPACN-(4-chlorophenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESCC(C)=CCSc1n[nH]c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H15ClN4S/c1-9(2)7-8-19-13-16-12(17-18-13)15-11-5-3-10(14)4-6-11/h3-7H,8H2,1-2H3,(H2,15,16,17,18)
InChIKeyQTUKFPNHGYNUAP-UHFFFAOYSA-N
MW294.81 g/mol
LogP4.26
Rot. Bonds5

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

N-(4-chlorophenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine (PubChem CID 16757345) has the molecular formula C13H15ClN4S and a molecular weight of 294.81 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine
PubChem CID16757345
Molecular FormulaC13H15ClN4S
Molecular Weight294.81 g/mol
Exact Mass294.07
IUPAC NameN-(4-chlorophenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESCC(C)=CCSc1n[nH]c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H15ClN4S/c1-9(2)7-8-19-13-16-12(17-18-13)15-11-5-3-10(14)4-6-11/h3-7H,8H2,1-2H3,(H2,15,16,17,18)
InChIKeyQTUKFPNHGYNUAP-UHFFFAOYSA-N
XLogP4.26
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N3-(3-chlorophenyl)-4H-1,2,4-triazole-3,5-diamine
CID 2730436
5-(benzylsulfanyl)-N-(4-chlorophenyl)-4H-1,2,4-triazol-3-amine
CID 9818391
3-Anilino-5-benzylthio-1,2,4-triazole
CID 9838682
N-(4-chlorophenyl)-5-{[(2-fluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-amine
CID 9840663
5-[(3-methylbut-2-en-1-yl)sulfanyl]-N-phenyl-4H-1,2,4-triazol-3-amine
CID 16756267
5-[(3-methylbut-2-en-1-yl)sulfanyl]-N-(2-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 16757243
N-(4-chlorophenyl)-5-[(cyclohexylmethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 9861976
N-(4-chlorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-amine
CID 9862362
N-(4-chlorophenyl)-5-{[(3,4-difluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-amine
CID 9906523
5-(methylsulfanyl)-N-phenyl-4H-1,2,4-triazol-3-amine
CID 10198172
5-[(3-methylbutyl)sulfanyl]-N-phenyl-4H-1,2,4-triazol-3-amine
CID 16756266
5-[(3-methylbut-2-en-1-yl)sulfanyl]-N-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 16757343

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-(4-chlorophenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine (CID 16757345) is N-(4-chlorophenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-(4-chlorophenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-(4-chlorophenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine is CC(C)=CCSc1n[nH]c(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of N-(4-chlorophenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is QTUKFPNHGYNUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4S/c1-9(2)7-8-19-13-16-12(17-18-13)15-11-5-3-10(14)4-6-11/h3-7H,8H2,1-2H3,(H2,15,16,17,18).
What are the key properties of N-(4-chlorophenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine?
N-(4-chlorophenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 294.81 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-(3-methylbut-2-enylsulfanyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 16757345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).