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

C14H20N4OS — CID 62882149

IUPAC3-[2-amino-1-(3-methylphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCc1cccc(C(CN)Sc2n[nH]c(=O)n2C(C)C)c1
InChIInChI=1S/C14H20N4OS/c1-9(2)18-13(19)16-17-14(18)20-12(8-15)11-6-4-5-10(3)7-11/h4-7,9,12H,8,15H2,1-3H3,(H,16,19)
InChIKeyAJJWPQHKWXJYQA-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.25
Rot. Bonds5

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

3-[2-amino-1-(3-methylphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 62882149) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 3-[2-amino-1-(3-methylphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-1-(3-methylphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID62882149
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name3-[2-amino-1-(3-methylphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCc1cccc(C(CN)Sc2n[nH]c(=O)n2C(C)C)c1
InChIInChI=1S/C14H20N4OS/c1-9(2)18-13(19)16-17-14(18)20-12(8-15)11-6-4-5-10(3)7-11/h4-7,9,12H,8,15H2,1-3H3,(H,16,19)
InChIKeyAJJWPQHKWXJYQA-UHFFFAOYSA-N
XLogP2.25
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-amino-1-(3-methoxyphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62882150
3-[2-amino-1-(3-chlorophenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898069
3-(1-amino-1-phenylpropan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64634916
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methylphenyl)ethanamine
CID 55225297
3-(3-aminobutan-2-ylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64632154
3-[2-(aminomethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55238120
3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 63819019
3-[4-(2-aminopropyl)-3-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 63818493
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid
CID 63097926
3-(2-amino-1-pyridin-3-ylethyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62884607
3-[2-(2-aminoethoxy)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 103482694
3-[2-(2-aminoethyl)-5-chlorophenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 114866308

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(3-methylphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-amino-1-(3-methylphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 62882149) is 3-[2-amino-1-(3-methylphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-1-(3-methylphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-1-(3-methylphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is Cc1cccc(C(CN)Sc2n[nH]c(=O)n2C(C)C)c1.
What is the InChIKey of 3-[2-amino-1-(3-methylphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is AJJWPQHKWXJYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-9(2)18-13(19)16-17-14(18)20-12(8-15)11-6-4-5-10(3)7-11/h4-7,9,12H,8,15H2,1-3H3,(H,16,19).
What are the key properties of 3-[2-amino-1-(3-methylphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[2-amino-1-(3-methylphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 292.41 g/mol, XLogP of 2.25, 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-(3-methylphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).