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

C12H16N4OS — CID 55259435

IUPAC3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(CCN)ccc1Sc1n[nH]c(=O)n1C
InChIInChI=1S/C12H16N4OS/c1-8-7-9(5-6-13)3-4-10(8)18-12-15-14-11(17)16(12)2/h3-4,7H,5-6,13H2,1-2H3,(H,14,17)
InChIKeyXNKWEMOPELLLAW-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.07
Rot. Bonds4

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

3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 55259435) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID55259435
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(CCN)ccc1Sc1n[nH]c(=O)n1C
InChIInChI=1S/C12H16N4OS/c1-8-7-9(5-6-13)3-4-10(8)18-12-15-14-11(17)16(12)2/h3-4,7H,5-6,13H2,1-2H3,(H,14,17)
InChIKeyXNKWEMOPELLLAW-UHFFFAOYSA-N
XLogP1.07
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.07
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-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 55259435) is 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cc1cc(CCN)ccc1Sc1n[nH]c(=O)n1C.
What is the InChIKey of 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is XNKWEMOPELLLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-8-7-9(5-6-13)3-4-10(8)18-12-15-14-11(17)16(12)2/h3-4,7H,5-6,13H2,1-2H3,(H,14,17).
What are the key properties of 3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 264.35 g/mol, XLogP of 1.07, 4 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-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55259435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).