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

C15H20N4OS — CID 62882318

IUPAC3-[2-amino-1-(2-methylphenyl)propyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCc1ccccc1C(Sc1n[nH]c(=O)n1C1CC1)C(C)N
InChIInChI=1S/C15H20N4OS/c1-9-5-3-4-6-12(9)13(10(2)16)21-15-18-17-14(20)19(15)11-7-8-11/h3-6,10-11,13H,7-8,16H2,1-2H3,(H,17,20)
InChIKeyQUONLXHXCYOWHB-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.40
Rot. Bonds5

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

3-[2-amino-1-(2-methylphenyl)propyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 62882318) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-[2-amino-1-(2-methylphenyl)propyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-1-(2-methylphenyl)propyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID62882318
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name3-[2-amino-1-(2-methylphenyl)propyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCc1ccccc1C(Sc1n[nH]c(=O)n1C1CC1)C(C)N
InChIInChI=1S/C15H20N4OS/c1-9-5-3-4-6-12(9)13(10(2)16)21-15-18-17-14(20)19(15)11-7-8-11/h3-6,10-11,13H,7-8,16H2,1-2H3,(H,17,20)
InChIKeyQUONLXHXCYOWHB-UHFFFAOYSA-N
XLogP2.40
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(2-methylphenyl)propyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-amino-1-(2-methylphenyl)propyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 62882318) is 3-[2-amino-1-(2-methylphenyl)propyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-1-(2-methylphenyl)propyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-1-(2-methylphenyl)propyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is Cc1ccccc1C(Sc1n[nH]c(=O)n1C1CC1)C(C)N.
What is the InChIKey of 3-[2-amino-1-(2-methylphenyl)propyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is QUONLXHXCYOWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-9-5-3-4-6-12(9)13(10(2)16)21-15-18-17-14(20)19(15)11-7-8-11/h3-6,10-11,13H,7-8,16H2,1-2H3,(H,17,20).
What are the key properties of 3-[2-amino-1-(2-methylphenyl)propyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[2-amino-1-(2-methylphenyl)propyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 304.42 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(2-methylphenyl)propyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).