3-[2-(2-aminopropyl)-3-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C12H15ClN4OS — CID 63817987

IUPAC3-[2-(2-aminopropyl)-3-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(N)Cc1c(Cl)cccc1Sc1n[nH]c(=O)n1C
InChIInChI=1S/C12H15ClN4OS/c1-7(14)6-8-9(13)4-3-5-10(8)19-12-16-15-11(18)17(12)2/h3-5,7H,6,14H2,1-2H3,(H,15,18)
InChIKeyVIQZZZNCBRNLAW-UHFFFAOYSA-N
MW298.80 g/mol
LogP1.80
Rot. Bonds4

About 3-[2-(2-aminopropyl)-3-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-[2-(2-aminopropyl)-3-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 63817987) has the molecular formula C12H15ClN4OS and a molecular weight of 298.80 g/mol. Its IUPAC name is 3-[2-(2-aminopropyl)-3-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(2-aminopropyl)-3-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID63817987
Molecular FormulaC12H15ClN4OS
Molecular Weight298.80 g/mol
Exact Mass298.07
IUPAC Name3-[2-(2-aminopropyl)-3-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(N)Cc1c(Cl)cccc1Sc1n[nH]c(=O)n1C
InChIInChI=1S/C12H15ClN4OS/c1-7(14)6-8-9(13)4-3-5-10(8)19-12-16-15-11(18)17(12)2/h3-5,7H,6,14H2,1-2H3,(H,15,18)
InChIKeyVIQZZZNCBRNLAW-UHFFFAOYSA-N
XLogP1.80
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 62898097
3-[3-chloro-2-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63835860
3-(2-amino-6-chlorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62896204
3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 78939006
3-[3-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 114066456
3-[4-(1-aminoethyl)-2-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55131511
1-[2-chloro-6-(4-chlorophenyl)sulfanylphenyl]propan-2-amine
CID 63819430
1-(2-chloro-6-pyrazin-2-ylsulfanylphenyl)propan-2-amine
CID 63818341
1-[2-chloro-6-(4-methylphenyl)sulfanylphenyl]propan-2-amine
CID 63818585
1-[2-chloro-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]propan-2-amine
CID 65040999
3-[3-chloro-2-(methylaminomethyl)phenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 63807227
3-[5-(2-aminopropyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 63817826

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminopropyl)-3-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(2-aminopropyl)-3-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 63817987) is 3-[2-(2-aminopropyl)-3-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(2-aminopropyl)-3-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(2-aminopropyl)-3-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is CC(N)Cc1c(Cl)cccc1Sc1n[nH]c(=O)n1C.
What is the InChIKey of 3-[2-(2-aminopropyl)-3-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is VIQZZZNCBRNLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4OS/c1-7(14)6-8-9(13)4-3-5-10(8)19-12-16-15-11(18)17(12)2/h3-5,7H,6,14H2,1-2H3,(H,15,18).
What are the key properties of 3-[2-(2-aminopropyl)-3-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[2-(2-aminopropyl)-3-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 298.80 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminopropyl)-3-chlorophenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63817987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).