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

C13H15ClN4OS — CID 78938999

IUPAC3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESC[C@H](N)c1ccc(Sc2n[nH]c(=O)n2C2CC2)c(Cl)c1
InChIInChI=1S/C13H15ClN4OS/c1-7(15)8-2-5-11(10(14)6-8)20-13-17-16-12(19)18(13)9-3-4-9/h2,5-7,9H,3-4,15H2,1H3,(H,16,19)/t7-/m0/s1
InChIKeyIFVIZSWNIIOJCR-ZETCQYMHSA-N
MW310.81 g/mol
LogP2.73
Rot. Bonds4

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

3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 78938999) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is 3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID78938999
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC Name3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESC[C@H](N)c1ccc(Sc2n[nH]c(=O)n2C2CC2)c(Cl)c1
InChIInChI=1S/C13H15ClN4OS/c1-7(15)8-2-5-11(10(14)6-8)20-13-17-16-12(19)18(13)9-3-4-9/h2,5-7,9H,3-4,15H2,1H3,(H,16,19)/t7-/m0/s1
InChIKeyIFVIZSWNIIOJCR-ZETCQYMHSA-N
XLogP2.73
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-[4-(2-aminopropyl)-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 81159542
3-(4-amino-2-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882119
3-[4-(1-aminoethyl)-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55131511
3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 78939006
3-[2-(1-aminoethyl)-4-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 82970147
3-(2-amino-3-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 104835606
3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882476
3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 63818676
3-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 63807227
3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 63819358
(1S)-1-[3-chloro-4-(1-cyclopentyltetrazol-5-yl)sulfanylphenyl]ethanamine
CID 78938021
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
CID 62882824

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 78938999) is 3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is C[C@H](N)c1ccc(Sc2n[nH]c(=O)n2C2CC2)c(Cl)c1.
What is the InChIKey of 3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is IFVIZSWNIIOJCR-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-7(15)8-2-5-11(10(14)6-8)20-13-17-16-12(19)18(13)9-3-4-9/h2,5-7,9H,3-4,15H2,1H3,(H,16,19)/t7-/m0/s1.
What are the key properties of 3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 310.81 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 78938999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).