4-cyano-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide

C21H22N6O — CID 53379043

IUPAC4-cyano-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide
SMILESN#Cc1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1
InChIInChI=1S/C21H22N6O/c22-12-15-6-8-17(9-7-15)20(28)24-19(16-4-2-1-3-5-16)18-13-27(26-25-18)21(14-23)10-11-21/h6-9,13,16,19H,1-5,10-11H2,(H,24,28)/t19-/m0/s1
InChIKeyXYBHHUZMSUXQJS-IBGZPJMESA-N
MW374.45 g/mol
LogP3.21
Rot. Bonds5

About 4-cyano-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide

4-cyano-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide (PubChem CID 53379043) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 4-cyano-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide
PubChem CID53379043
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name4-cyano-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide
SMILESN#Cc1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1
InChIInChI=1S/C21H22N6O/c22-12-15-6-8-17(9-7-15)20(28)24-19(16-4-2-1-3-5-16)18-13-27(26-25-18)21(14-23)10-11-21/h6-9,13,16,19H,1-5,10-11H2,(H,24,28)/t19-/m0/s1
InChIKeyXYBHHUZMSUXQJS-IBGZPJMESA-N
XLogP3.21
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide?
The IUPAC name of 4-cyano-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide (CID 53379043) is 4-cyano-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide.
What is the SMILES notation for 4-cyano-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide?
The canonical SMILES for 4-cyano-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide is N#Cc1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1.
What is the InChIKey of 4-cyano-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide?
The InChIKey is XYBHHUZMSUXQJS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N6O/c22-12-15-6-8-17(9-7-15)20(28)24-19(16-4-2-1-3-5-16)18-13-27(26-25-18)21(14-23)10-11-21/h6-9,13,16,19H,1-5,10-11H2,(H,24,28)/t19-/m0/s1.
What are the key properties of 4-cyano-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide?
4-cyano-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide has a molecular weight of 374.45 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide is sourced from PubChem (CID 53379043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).