N-(2-methylphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

C17H18N4S — CID 16757237

IUPACN-(2-methylphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCc1ccccc1CSc1n[nH]c(Nc2ccccc2C)n1
InChIInChI=1S/C17H18N4S/c1-12-7-3-5-9-14(12)11-22-17-19-16(20-21-17)18-15-10-6-4-8-13(15)2/h3-10H,11H2,1-2H3,(H2,18,19,20,21)
InChIKeyDGNJJUHFOODKOO-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.46
Rot. Bonds5

About N-(2-methylphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

N-(2-methylphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 16757237) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is N-(2-methylphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-(2-methylphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID16757237
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC NameN-(2-methylphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCc1ccccc1CSc1n[nH]c(Nc2ccccc2C)n1
InChIInChI=1S/C17H18N4S/c1-12-7-3-5-9-14(12)11-22-17-19-16(20-21-17)18-15-10-6-4-8-13(15)2/h3-10H,11H2,1-2H3,(H2,18,19,20,21)
InChIKeyDGNJJUHFOODKOO-UHFFFAOYSA-N
XLogP4.46
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(Benzylthio)-N-(p-tolyl)-1H-1,2,4-triazol-3-amine
CID 9796214
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-(benzylsulfanyl)-N-(2-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 9900824
5-{[(2-fluorophenyl)methyl]sulfanyl}-N-(2-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 16757239
5-{[(2-fluorophenyl)methyl]sulfanyl}-N-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 16757342
N-(2-Isopropylphenyl)-3-[(2-Thienylmethyl)thio]-1h-1,2,4-Triazol-5-Amine
CID 16129576
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
5-{[(3,4-difluorophenyl)methyl]sulfanyl}-N-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 9840569
N-(4-chlorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-amine
CID 9862362

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-(2-methylphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 16757237) is N-(2-methylphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-(2-methylphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-(2-methylphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is Cc1ccccc1CSc1n[nH]c(Nc2ccccc2C)n1.
What is the InChIKey of N-(2-methylphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is DGNJJUHFOODKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c1-12-7-3-5-9-14(12)11-22-17-19-16(20-21-17)18-15-10-6-4-8-13(15)2/h3-10H,11H2,1-2H3,(H2,18,19,20,21).
What are the key properties of N-(2-methylphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
N-(2-methylphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 310.43 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 16757237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).