3-methylsulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine

C9H10N4S — CID 10198172

IUPAC3-methylsulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine
SMILESCSc1n[nH]c(Nc2ccccc2)n1
InChIInChI=1S/C9H10N4S/c1-14-9-11-8(12-13-9)10-7-5-3-2-4-6-7/h2-6H,1H3,(H2,10,11,12,13)
InChIKeyACLDVKVSJJQBKX-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.27
Rot. Bonds3

About 3-methylsulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine

3-methylsulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine (PubChem CID 10198172) has the molecular formula C9H10N4S and a molecular weight of 206.27 g/mol. Its IUPAC name is 3-methylsulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-methylsulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine
PubChem CID10198172
Molecular FormulaC9H10N4S
Molecular Weight206.27 g/mol
Exact Mass206.06
IUPAC Name3-methylsulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine
SMILESCSc1n[nH]c(Nc2ccccc2)n1
InChIInChI=1S/C9H10N4S/c1-14-9-11-8(12-13-9)10-7-5-3-2-4-6-7/h2-6H,1H3,(H2,10,11,12,13)
InChIKeyACLDVKVSJJQBKX-UHFFFAOYSA-N
XLogP2.27
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-methylsulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine (CID 10198172) is 3-methylsulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-methylsulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-methylsulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine is CSc1n[nH]c(Nc2ccccc2)n1.
What is the InChIKey of 3-methylsulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine?
The InChIKey is ACLDVKVSJJQBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4S/c1-14-9-11-8(12-13-9)10-7-5-3-2-4-6-7/h2-6H,1H3,(H2,10,11,12,13).
What are the key properties of 3-methylsulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine?
3-methylsulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine has a molecular weight of 206.27 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-phenyl-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 10198172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).