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

C14H18N4OS — CID 63819358

IUPAC3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(CCN)ccc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C14H18N4OS/c1-9-8-10(6-7-15)2-5-12(9)20-14-17-16-13(19)18(14)11-3-4-11/h2,5,8,11H,3-4,6-7,15H2,1H3,(H,16,19)
InChIKeyUSWHKBIVOGMZPY-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.87
Rot. Bonds5

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

3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 63819358) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID63819358
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(CCN)ccc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C14H18N4OS/c1-9-8-10(6-7-15)2-5-12(9)20-14-17-16-13(19)18(14)11-3-4-11/h2,5,8,11H,3-4,6-7,15H2,1H3,(H,16,19)
InChIKeyUSWHKBIVOGMZPY-UHFFFAOYSA-N
XLogP1.87
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 63819358) is 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is Cc1cc(CCN)ccc1Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is USWHKBIVOGMZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-9-8-10(6-7-15)2-5-12(9)20-14-17-16-13(19)18(14)11-3-4-11/h2,5,8,11H,3-4,6-7,15H2,1H3,(H,16,19).
What are the key properties of 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 290.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63819358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).