3-[3-[(1S,2S)-1-amino-2-methylbutyl]-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile

C14H17N5O — CID 102655137

IUPAC3-[3-[(1S,2S)-1-amino-2-methylbutyl]-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile
SMILESCC[C@H](C)[C@H](N)c1n[nH]c(=O)n1-c1cccc(C#N)c1
InChIInChI=1S/C14H17N5O/c1-3-9(2)12(16)13-17-18-14(20)19(13)11-6-4-5-10(7-11)8-15/h4-7,9,12H,3,16H2,1-2H3,(H,18,20)/t9-,12-/m0/s1
InChIKeyKHDQKERXXNIIPW-CABZTGNLSA-N
MW271.32 g/mol
LogP1.48
Rot. Bonds4

About 3-[3-[(1S,2S)-1-amino-2-methylbutyl]-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile

3-[3-[(1S,2S)-1-amino-2-methylbutyl]-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile (PubChem CID 102655137) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[3-[(1S,2S)-1-amino-2-methylbutyl]-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(1S,2S)-1-amino-2-methylbutyl]-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile
PubChem CID102655137
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name3-[3-[(1S,2S)-1-amino-2-methylbutyl]-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile
SMILESCC[C@H](C)[C@H](N)c1n[nH]c(=O)n1-c1cccc(C#N)c1
InChIInChI=1S/C14H17N5O/c1-3-9(2)12(16)13-17-18-14(20)19(13)11-6-4-5-10(7-11)8-15/h4-7,9,12H,3,16H2,1-2H3,(H,18,20)/t9-,12-/m0/s1
InChIKeyKHDQKERXXNIIPW-CABZTGNLSA-N
XLogP1.48
TPSA100.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(1S,2S)-1-amino-2-methylbutyl]-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile with MolForge

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Related Compounds

3-(1-aminopropyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one
CID 102654953
3-[3-(1-aminocyclopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile
CID 81479903
3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile
CID 71417733
4-(3-chlorophenyl)-3-(1-ethoxypropyl)-1H-1,2,4-triazol-5-one
CID 50950866
4-[3-(1,5-diaminopentyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile
CID 102655218
3-[(1S,2S)-1-amino-2-methylbutyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 102655154
3-[(1S,2S)-1-amino-2-methylbutyl]-4-tert-butyl-1H-1,2,4-triazol-5-one
CID 102655145
3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]benzonitrile
CID 90235841
3-(1-aminobutyl)-4-(3-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 102654988
3-[(1S,2S)-1-amino-2-methylbutyl]-4-cyclohexyl-1H-1,2,4-triazol-5-one
CID 102655163
3-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)benzonitrile
CID 43558115
3-(5-fluoro-6-hydroxy-2,4-dioxopyrimidin-1-yl)benzonitrile
CID 112598512

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1S,2S)-1-amino-2-methylbutyl]-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile?
The IUPAC name of 3-[3-[(1S,2S)-1-amino-2-methylbutyl]-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile (CID 102655137) is 3-[3-[(1S,2S)-1-amino-2-methylbutyl]-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[3-[(1S,2S)-1-amino-2-methylbutyl]-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile?
The canonical SMILES for 3-[3-[(1S,2S)-1-amino-2-methylbutyl]-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile is CC[C@H](C)[C@H](N)c1n[nH]c(=O)n1-c1cccc(C#N)c1.
What is the InChIKey of 3-[3-[(1S,2S)-1-amino-2-methylbutyl]-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile?
The InChIKey is KHDQKERXXNIIPW-CABZTGNLSA-N. The full InChI is InChI=1S/C14H17N5O/c1-3-9(2)12(16)13-17-18-14(20)19(13)11-6-4-5-10(7-11)8-15/h4-7,9,12H,3,16H2,1-2H3,(H,18,20)/t9-,12-/m0/s1.
What are the key properties of 3-[3-[(1S,2S)-1-amino-2-methylbutyl]-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile?
3-[3-[(1S,2S)-1-amino-2-methylbutyl]-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile has a molecular weight of 271.32 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1S,2S)-1-amino-2-methylbutyl]-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile is sourced from PubChem (CID 102655137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).