N-[(1S)-1-cyano-2,2-dimethylpropyl]-4-(triazol-1-yl)benzamide

C15H17N5O — CID 97080914

IUPACN-[(1S)-1-cyano-2,2-dimethylpropyl]-4-(triazol-1-yl)benzamide
SMILESCC(C)(C)[C@@H](C#N)NC(=O)c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C15H17N5O/c1-15(2,3)13(10-16)18-14(21)11-4-6-12(7-5-11)20-9-8-17-19-20/h4-9,13H,1-3H3,(H,18,21)/t13-/m1/s1
InChIKeyIINZETFYNPCOEB-CYBMUJFWSA-N
MW283.33 g/mol
LogP1.94
Rot. Bonds3

About N-[(1S)-1-cyano-2,2-dimethylpropyl]-4-(triazol-1-yl)benzamide

N-[(1S)-1-cyano-2,2-dimethylpropyl]-4-(triazol-1-yl)benzamide (PubChem CID 97080914) has the molecular formula C15H17N5O and a molecular weight of 283.33 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2,2-dimethylpropyl]-4-(triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2,2-dimethylpropyl]-4-(triazol-1-yl)benzamide
PubChem CID97080914
Molecular FormulaC15H17N5O
Molecular Weight283.33 g/mol
Exact Mass283.14
IUPAC NameN-[(1S)-1-cyano-2,2-dimethylpropyl]-4-(triazol-1-yl)benzamide
SMILESCC(C)(C)[C@@H](C#N)NC(=O)c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C15H17N5O/c1-15(2,3)13(10-16)18-14(21)11-4-6-12(7-5-11)20-9-8-17-19-20/h4-9,13H,1-3H3,(H,18,21)/t13-/m1/s1
InChIKeyIINZETFYNPCOEB-CYBMUJFWSA-N
XLogP1.94
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2,2-dimethylpropyl]-4-(triazol-1-yl)benzamide?
The IUPAC name of N-[(1S)-1-cyano-2,2-dimethylpropyl]-4-(triazol-1-yl)benzamide (CID 97080914) is N-[(1S)-1-cyano-2,2-dimethylpropyl]-4-(triazol-1-yl)benzamide.
What is the SMILES notation for N-[(1S)-1-cyano-2,2-dimethylpropyl]-4-(triazol-1-yl)benzamide?
The canonical SMILES for N-[(1S)-1-cyano-2,2-dimethylpropyl]-4-(triazol-1-yl)benzamide is CC(C)(C)[C@@H](C#N)NC(=O)c1ccc(-n2ccnn2)cc1.
What is the InChIKey of N-[(1S)-1-cyano-2,2-dimethylpropyl]-4-(triazol-1-yl)benzamide?
The InChIKey is IINZETFYNPCOEB-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H17N5O/c1-15(2,3)13(10-16)18-14(21)11-4-6-12(7-5-11)20-9-8-17-19-20/h4-9,13H,1-3H3,(H,18,21)/t13-/m1/s1.
What are the key properties of N-[(1S)-1-cyano-2,2-dimethylpropyl]-4-(triazol-1-yl)benzamide?
N-[(1S)-1-cyano-2,2-dimethylpropyl]-4-(triazol-1-yl)benzamide has a molecular weight of 283.33 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-2,2-dimethylpropyl]-4-(triazol-1-yl)benzamide is sourced from PubChem (CID 97080914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).