3-(1-aminopropyl)-4-(3-chlorophenyl)-1H-1,2,4-triazol-5-one

C11H13ClN4O — CID 102654956

IUPAC3-(1-aminopropyl)-4-(3-chlorophenyl)-1H-1,2,4-triazol-5-one
SMILESCCC(N)c1n[nH]c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C11H13ClN4O/c1-2-9(13)10-14-15-11(17)16(10)8-5-3-4-7(12)6-8/h3-6,9H,2,13H2,1H3,(H,15,17)
InChIKeyUPWOGTIDDUHQSS-UHFFFAOYSA-N
MW252.71 g/mol
LogP1.62
Rot. Bonds3

About 3-(1-aminopropyl)-4-(3-chlorophenyl)-1H-1,2,4-triazol-5-one

3-(1-aminopropyl)-4-(3-chlorophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 102654956) has the molecular formula C11H13ClN4O and a molecular weight of 252.71 g/mol. Its IUPAC name is 3-(1-aminopropyl)-4-(3-chlorophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-aminopropyl)-4-(3-chlorophenyl)-1H-1,2,4-triazol-5-one
PubChem CID102654956
Molecular FormulaC11H13ClN4O
Molecular Weight252.71 g/mol
Exact Mass252.08
IUPAC Name3-(1-aminopropyl)-4-(3-chlorophenyl)-1H-1,2,4-triazol-5-one
SMILESCCC(N)c1n[nH]c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C11H13ClN4O/c1-2-9(13)10-14-15-11(17)16(10)8-5-3-4-7(12)6-8/h3-6,9H,2,13H2,1H3,(H,15,17)
InChIKeyUPWOGTIDDUHQSS-UHFFFAOYSA-N
XLogP1.62
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.71
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-aminopropyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one
CID 102654953
4-(3-chlorophenyl)-3-(1-ethoxypropyl)-1H-1,2,4-triazol-5-one
CID 50950866
4-(3-chlorophenyl)-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one
CID 102655217
3-[(1S)-1-aminopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 102655035
3-(1-aminobutyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 102654988
3-(1-aminoethyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 81480456
3-[3-[(1S,2S)-1-amino-2-methylbutyl]-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile
CID 102655137
3-(1-aminopropyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 102654948
2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetic acid
CID 90370544
N-butyl-2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide
CID 174727843
4-(3-chlorophenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one
CID 50968926
3-[(1S)-1-amino-2,2-dimethylpropyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one
CID 102655050

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminopropyl)-4-(3-chlorophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-aminopropyl)-4-(3-chlorophenyl)-1H-1,2,4-triazol-5-one (CID 102654956) is 3-(1-aminopropyl)-4-(3-chlorophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-aminopropyl)-4-(3-chlorophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-aminopropyl)-4-(3-chlorophenyl)-1H-1,2,4-triazol-5-one is CCC(N)c1n[nH]c(=O)n1-c1cccc(Cl)c1.
What is the InChIKey of 3-(1-aminopropyl)-4-(3-chlorophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is UPWOGTIDDUHQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c1-2-9(13)10-14-15-11(17)16(10)8-5-3-4-7(12)6-8/h3-6,9H,2,13H2,1H3,(H,15,17).
What are the key properties of 3-(1-aminopropyl)-4-(3-chlorophenyl)-1H-1,2,4-triazol-5-one?
3-(1-aminopropyl)-4-(3-chlorophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 252.71 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminopropyl)-4-(3-chlorophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102654956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).