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

C20H23N5O — CID 53377976

IUPACN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide
SMILESN#CC1(n2cc([C@@H](NC(=O)c3ccccc3)C3CCCCC3)nn2)CC1
InChIInChI=1S/C20H23N5O/c21-14-20(11-12-20)25-13-17(23-24-25)18(15-7-3-1-4-8-15)22-19(26)16-9-5-2-6-10-16/h2,5-6,9-10,13,15,18H,1,3-4,7-8,11-12H2,(H,22,26)/t18-/m0/s1
InChIKeyVSQAKWROSLTOFD-SFHVURJKSA-N
MW349.44 g/mol
LogP3.34
Rot. Bonds5

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

N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide (PubChem CID 53377976) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide.

Molecular Properties

Compound NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide
PubChem CID53377976
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide
SMILESN#CC1(n2cc([C@@H](NC(=O)c3ccccc3)C3CCCCC3)nn2)CC1
InChIInChI=1S/C20H23N5O/c21-14-20(11-12-20)25-13-17(23-24-25)18(15-7-3-1-4-8-15)22-19(26)16-9-5-2-6-10-16/h2,5-6,9-10,13,15,18H,1,3-4,7-8,11-12H2,(H,22,26)/t18-/m0/s1
InChIKeyVSQAKWROSLTOFD-SFHVURJKSA-N
XLogP3.34
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide?
The IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide (CID 53377976) is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide.
What is the SMILES notation for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide?
The canonical SMILES for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide is N#CC1(n2cc([C@@H](NC(=O)c3ccccc3)C3CCCCC3)nn2)CC1.
What is the InChIKey of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide?
The InChIKey is VSQAKWROSLTOFD-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23N5O/c21-14-20(11-12-20)25-13-17(23-24-25)18(15-7-3-1-4-8-15)22-19(26)16-9-5-2-6-10-16/h2,5-6,9-10,13,15,18H,1,3-4,7-8,11-12H2,(H,22,26)/t18-/m0/s1.
What are the key properties of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide?
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide has a molecular weight of 349.44 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]benzamide is sourced from PubChem (CID 53377976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).