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

C21H25N5O — CID 53378922

IUPACN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1
InChIInChI=1S/C21H25N5O/c1-15-7-9-17(10-8-15)20(27)23-19(16-5-3-2-4-6-16)18-13-26(25-24-18)21(14-22)11-12-21/h7-10,13,16,19H,2-6,11-12H2,1H3,(H,23,27)/t19-/m0/s1
InChIKeyQEUXHOXGTDYHSO-IBGZPJMESA-N
MW363.47 g/mol
LogP3.65
Rot. Bonds5

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

N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-methylbenzamide (PubChem CID 53378922) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-methylbenzamide
PubChem CID53378922
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1
InChIInChI=1S/C21H25N5O/c1-15-7-9-17(10-8-15)20(27)23-19(16-5-3-2-4-6-16)18-13-26(25-24-18)21(14-22)11-12-21/h7-10,13,16,19H,2-6,11-12H2,1H3,(H,23,27)/t19-/m0/s1
InChIKeyQEUXHOXGTDYHSO-IBGZPJMESA-N
XLogP3.65
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.65
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]-4-methylbenzamide?
The IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-methylbenzamide (CID 53378922) is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-methylbenzamide.
What is the SMILES notation for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-methylbenzamide?
The canonical SMILES for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1.
What is the InChIKey of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-methylbenzamide?
The InChIKey is QEUXHOXGTDYHSO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N5O/c1-15-7-9-17(10-8-15)20(27)23-19(16-5-3-2-4-6-16)18-13-26(25-24-18)21(14-22)11-12-21/h7-10,13,16,19H,2-6,11-12H2,1H3,(H,23,27)/t19-/m0/s1.
What are the key properties of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-methylbenzamide?
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-methylbenzamide has a molecular weight of 363.47 g/mol, XLogP of 3.65, 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]-4-methylbenzamide is sourced from PubChem (CID 53378922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).