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

C14H20N4OS — CID 63817820

IUPAC3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2ccc(CCN)cc2C)n[nH]c1=O
InChIInChI=1S/C14H20N4OS/c1-3-8-18-13(19)16-17-14(18)20-12-5-4-11(6-7-15)9-10(12)2/h4-5,9H,3,6-8,15H2,1-2H3,(H,16,19)
InChIKeyDTWGOUDMTFRAJN-UHFFFAOYSA-N
MW292.41 g/mol
LogP1.94
Rot. Bonds6

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

3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 63817820) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID63817820
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2ccc(CCN)cc2C)n[nH]c1=O
InChIInChI=1S/C14H20N4OS/c1-3-8-18-13(19)16-17-14(18)20-12-5-4-11(6-7-15)9-10(12)2/h4-5,9H,3,6-8,15H2,1-2H3,(H,16,19)
InChIKeyDTWGOUDMTFRAJN-UHFFFAOYSA-N
XLogP1.94
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 51.94
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-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 63817820) is 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2ccc(CCN)cc2C)n[nH]c1=O.
What is the InChIKey of 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is DTWGOUDMTFRAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-3-8-18-13(19)16-17-14(18)20-12-5-4-11(6-7-15)9-10(12)2/h4-5,9H,3,6-8,15H2,1-2H3,(H,16,19).
What are the key properties of 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 292.41 g/mol, XLogP of 1.94, 6 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-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63817820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).