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

C13H17ClN4OS — CID 114866308

IUPAC3-[2-(2-aminoethyl)-5-chlorophenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2cc(Cl)ccc2CCN)n[nH]c1=O
InChIInChI=1S/C13H17ClN4OS/c1-8(2)18-12(19)16-17-13(18)20-11-7-10(14)4-3-9(11)5-6-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,19)
InChIKeySXLVRJZACPDJPH-UHFFFAOYSA-N
MW312.83 g/mol
LogP2.46
Rot. Bonds5

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

3-[2-(2-aminoethyl)-5-chlorophenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 114866308) has the molecular formula C13H17ClN4OS and a molecular weight of 312.83 g/mol. Its IUPAC name is 3-[2-(2-aminoethyl)-5-chlorophenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(2-aminoethyl)-5-chlorophenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID114866308
Molecular FormulaC13H17ClN4OS
Molecular Weight312.83 g/mol
Exact Mass312.08
IUPAC Name3-[2-(2-aminoethyl)-5-chlorophenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2cc(Cl)ccc2CCN)n[nH]c1=O
InChIInChI=1S/C13H17ClN4OS/c1-8(2)18-12(19)16-17-13(18)20-11-7-10(14)4-3-9(11)5-6-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,19)
InChIKeySXLVRJZACPDJPH-UHFFFAOYSA-N
XLogP2.46
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.83
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 63819019
3-[(2-amino-5-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 79583404
3-[2-(aminomethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55238120
3-[2-(2-aminoethyl)-5-bromophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 55238740
3-(2-amino-6-chloropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80735091
3-[4-(2-aminopropyl)-3-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 63818493
3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 114864553
3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 114865576
4-propan-2-yl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one
CID 102752353
3-fluoro-N'-hydroxy-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 76975642
3-[2-[(cyclopropylamino)methyl]phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 63808090
2-chloro-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62883315

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminoethyl)-5-chlorophenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(2-aminoethyl)-5-chlorophenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 114866308) is 3-[2-(2-aminoethyl)-5-chlorophenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(2-aminoethyl)-5-chlorophenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(2-aminoethyl)-5-chlorophenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(Sc2cc(Cl)ccc2CCN)n[nH]c1=O.
What is the InChIKey of 3-[2-(2-aminoethyl)-5-chlorophenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is SXLVRJZACPDJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4OS/c1-8(2)18-12(19)16-17-13(18)20-11-7-10(14)4-3-9(11)5-6-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,19).
What are the key properties of 3-[2-(2-aminoethyl)-5-chlorophenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[2-(2-aminoethyl)-5-chlorophenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 312.83 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminoethyl)-5-chlorophenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 114866308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).