3-(3-amino-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

C12H14N4OS — CID 112648796

IUPAC3-(3-amino-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(N)cc(Sc2n[nH]c(=O)n2C2CC2)c1
InChIInChI=1S/C12H14N4OS/c1-7-4-8(13)6-10(5-7)18-12-15-14-11(17)16(12)9-2-3-9/h4-6,9H,2-3,13H2,1H3,(H,14,17)
InChIKeyDKYQZTSIVLXMKV-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.95
Rot. Bonds3

About 3-(3-amino-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-(3-amino-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 112648796) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 3-(3-amino-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-amino-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID112648796
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name3-(3-amino-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(N)cc(Sc2n[nH]c(=O)n2C2CC2)c1
InChIInChI=1S/C12H14N4OS/c1-7-4-8(13)6-10(5-7)18-12-15-14-11(17)16(12)9-2-3-9/h4-6,9H,2-3,13H2,1H3,(H,14,17)
InChIKeyDKYQZTSIVLXMKV-UHFFFAOYSA-N
XLogP1.95
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-amino-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-amino-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 112648796) is 3-(3-amino-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-amino-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-amino-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is Cc1cc(N)cc(Sc2n[nH]c(=O)n2C2CC2)c1.
What is the InChIKey of 3-(3-amino-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is DKYQZTSIVLXMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-7-4-8(13)6-10(5-7)18-12-15-14-11(17)16(12)9-2-3-9/h4-6,9H,2-3,13H2,1H3,(H,14,17).
What are the key properties of 3-(3-amino-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(3-amino-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 262.34 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 112648796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).