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

C14H20N4O2S — CID 62882150

IUPAC3-[2-amino-1-(3-methoxyphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCOc1cccc(C(CN)Sc2n[nH]c(=O)n2C(C)C)c1
InChIInChI=1S/C14H20N4O2S/c1-9(2)18-13(19)16-17-14(18)21-12(8-15)10-5-4-6-11(7-10)20-3/h4-7,9,12H,8,15H2,1-3H3,(H,16,19)
InChIKeyQPZWCPJNUWVHJC-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.95
Rot. Bonds6

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

3-[2-amino-1-(3-methoxyphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 62882150) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-[2-amino-1-(3-methoxyphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-1-(3-methoxyphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID62882150
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name3-[2-amino-1-(3-methoxyphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCOc1cccc(C(CN)Sc2n[nH]c(=O)n2C(C)C)c1
InChIInChI=1S/C14H20N4O2S/c1-9(2)18-13(19)16-17-14(18)21-12(8-15)10-5-4-6-11(7-10)20-3/h4-7,9,12H,8,15H2,1-3H3,(H,16,19)
InChIKeyQPZWCPJNUWVHJC-UHFFFAOYSA-N
XLogP1.95
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-amino-1-(3-methoxyphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-[2-amino-1-(3-methylphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62882149
2-(3-methoxyphenyl)-2-phenylsulfanylethanamine
CID 55017885
3-[2-amino-1-(3-chlorophenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898069
2-(3-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
CID 55017982
2-(3-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanamine
CID 55018268
3-(1-amino-1-phenylpropan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64634916
2-(3-bromophenyl)sulfanyl-2-(3-methoxyphenyl)ethanamine
CID 62804598
3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 78966117
3-(3-aminobutan-2-ylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64632154
2-(4-fluorophenyl)-2-(3-methoxyphenyl)sulfanylethanamine
CID 55015465
4-methoxy-2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 81299483
3-[2-(aminomethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55238120

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(3-methoxyphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-amino-1-(3-methoxyphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 62882150) is 3-[2-amino-1-(3-methoxyphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-1-(3-methoxyphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-1-(3-methoxyphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is COc1cccc(C(CN)Sc2n[nH]c(=O)n2C(C)C)c1.
What is the InChIKey of 3-[2-amino-1-(3-methoxyphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is QPZWCPJNUWVHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-9(2)18-13(19)16-17-14(18)21-12(8-15)10-5-4-6-11(7-10)20-3/h4-7,9,12H,8,15H2,1-3H3,(H,16,19).
What are the key properties of 3-[2-amino-1-(3-methoxyphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[2-amino-1-(3-methoxyphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 308.41 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(3-methoxyphenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).