3-(4-amino-2-methoxyphenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine

C10H13N5OS — CID 56772701

IUPAC3-(4-amino-2-methoxyphenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine
SMILESCOc1cc(N)ccc1Sc1nnc(C)n1N
InChIInChI=1S/C10H13N5OS/c1-6-13-14-10(15(6)12)17-9-4-3-7(11)5-8(9)16-2/h3-5H,11-12H2,1-2H3
InChIKeyFOHJNPFDDASQOM-UHFFFAOYSA-N
MW251.32 g/mol
LogP1.04
Rot. Bonds3

About 3-(4-amino-2-methoxyphenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine

3-(4-amino-2-methoxyphenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine (PubChem CID 56772701) has the molecular formula C10H13N5OS and a molecular weight of 251.32 g/mol. Its IUPAC name is 3-(4-amino-2-methoxyphenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(4-amino-2-methoxyphenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine
PubChem CID56772701
Molecular FormulaC10H13N5OS
Molecular Weight251.32 g/mol
Exact Mass251.08
IUPAC Name3-(4-amino-2-methoxyphenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine
SMILESCOc1cc(N)ccc1Sc1nnc(C)n1N
InChIInChI=1S/C10H13N5OS/c1-6-13-14-10(15(6)12)17-9-4-3-7(11)5-8(9)16-2/h3-5H,11-12H2,1-2H3
InChIKeyFOHJNPFDDASQOM-UHFFFAOYSA-N
XLogP1.04
TPSA91.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-methoxyphenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-(4-amino-2-methoxyphenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine (CID 56772701) is 3-(4-amino-2-methoxyphenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(4-amino-2-methoxyphenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(4-amino-2-methoxyphenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine is COc1cc(N)ccc1Sc1nnc(C)n1N.
What is the InChIKey of 3-(4-amino-2-methoxyphenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine?
The InChIKey is FOHJNPFDDASQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5OS/c1-6-13-14-10(15(6)12)17-9-4-3-7(11)5-8(9)16-2/h3-5H,11-12H2,1-2H3.
What are the key properties of 3-(4-amino-2-methoxyphenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine?
3-(4-amino-2-methoxyphenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine has a molecular weight of 251.32 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-methoxyphenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 56772701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).