3-[(1S)-1-amino-3-methylbutyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one

C13H17ClN4O — CID 102655171

IUPAC3-[(1S)-1-amino-3-methylbutyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)C[C@H](N)c1n[nH]c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN4O/c1-8(2)7-11(15)12-16-17-13(19)18(12)10-5-3-9(14)4-6-10/h3-6,8,11H,7,15H2,1-2H3,(H,17,19)/t11-/m0/s1
InChIKeyCDQYCWJULJVRTB-NSHDSACASA-N
MW280.76 g/mol
LogP2.26
Rot. Bonds4

About 3-[(1S)-1-amino-3-methylbutyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one

3-[(1S)-1-amino-3-methylbutyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 102655171) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 3-[(1S)-1-amino-3-methylbutyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S)-1-amino-3-methylbutyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one
PubChem CID102655171
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name3-[(1S)-1-amino-3-methylbutyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)C[C@H](N)c1n[nH]c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN4O/c1-8(2)7-11(15)12-16-17-13(19)18(12)10-5-3-9(14)4-6-10/h3-6,8,11H,7,15H2,1-2H3,(H,17,19)/t11-/m0/s1
InChIKeyCDQYCWJULJVRTB-NSHDSACASA-N
XLogP2.26
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1S)-1-amino-2,2-dimethylpropyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one
CID 102655050
4-(4-chlorophenyl)-3-heptan-4-yl-1H-1,2,4-triazol-5-one
CID 71474919
3-[(1S)-1-amino-3-methylbutyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 102655181
3-[(1S)-1-aminopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 102655035
3-[(1S)-1,5-diaminopentyl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
CID 102655086
3-(1-aminopropyl)-4-(3-chlorophenyl)-1H-1,2,4-triazol-5-one
CID 102654956
4-(3-chlorophenyl)-3-(1,5-diaminopentyl)-1H-1,2,4-triazol-5-one
CID 102655217
4-(4-chlorophenyl)-3-(methylaminomethyl)-1H-1,2,4-triazol-5-one
CID 50977605
4-[3-(1,5-diaminopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile
CID 102655218
3-(1-aminopropyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one
CID 102654953
3-(1-aminoethyl)-4-(2-chlorophenyl)-1H-1,2,4-triazol-5-one
CID 81480263
3-(1-aminoethyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 81480456

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-3-methylbutyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S)-1-amino-3-methylbutyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one (CID 102655171) is 3-[(1S)-1-amino-3-methylbutyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S)-1-amino-3-methylbutyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S)-1-amino-3-methylbutyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one is CC(C)C[C@H](N)c1n[nH]c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[(1S)-1-amino-3-methylbutyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is CDQYCWJULJVRTB-NSHDSACASA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-8(2)7-11(15)12-16-17-13(19)18(12)10-5-3-9(14)4-6-10/h3-6,8,11H,7,15H2,1-2H3,(H,17,19)/t11-/m0/s1.
What are the key properties of 3-[(1S)-1-amino-3-methylbutyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one?
3-[(1S)-1-amino-3-methylbutyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 280.76 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-3-methylbutyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).