3-[4-(ethylaminomethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

C15H22N4OS — CID 63808800

IUPAC3-[4-(ethylaminomethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCNCc1ccc(Sc2n[nH]c(=O)n2C(C)C)c(C)c1
InChIInChI=1S/C15H22N4OS/c1-5-16-9-12-6-7-13(11(4)8-12)21-15-18-17-14(20)19(15)10(2)3/h6-8,10,16H,5,9H2,1-4H3,(H,17,20)
InChIKeyUCXYHYQTPHNBAY-UHFFFAOYSA-N
MW306.44 g/mol
LogP2.72
Rot. Bonds6

About 3-[4-(ethylaminomethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[4-(ethylaminomethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 63808800) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is 3-[4-(ethylaminomethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-(ethylaminomethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID63808800
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC Name3-[4-(ethylaminomethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCNCc1ccc(Sc2n[nH]c(=O)n2C(C)C)c(C)c1
InChIInChI=1S/C15H22N4OS/c1-5-16-9-12-6-7-13(11(4)8-12)21-15-18-17-14(20)19(15)10(2)3/h6-8,10,16H,5,9H2,1-4H3,(H,17,20)
InChIKeyUCXYHYQTPHNBAY-UHFFFAOYSA-N
XLogP2.72
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethylaminomethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-(ethylaminomethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 63808800) is 3-[4-(ethylaminomethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-(ethylaminomethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-(ethylaminomethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CCNCc1ccc(Sc2n[nH]c(=O)n2C(C)C)c(C)c1.
What is the InChIKey of 3-[4-(ethylaminomethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is UCXYHYQTPHNBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-5-16-9-12-6-7-13(11(4)8-12)21-15-18-17-14(20)19(15)10(2)3/h6-8,10,16H,5,9H2,1-4H3,(H,17,20).
What are the key properties of 3-[4-(ethylaminomethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[4-(ethylaminomethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 306.44 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethylaminomethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63808800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).