3-chloro-N-[(1R,3S)-3-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methylbenzamide

C21H25ClN6O — CID 134194659

IUPAC3-chloro-N-[(1R,3S)-3-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methylbenzamide
SMILESCc1ncn(C)c1-c1n[nH]c([C@H]2CCC[C@@H](N(C)C(=O)c3cccc(Cl)c3)C2)n1
InChIInChI=1S/C21H25ClN6O/c1-13-18(27(2)12-23-13)20-24-19(25-26-20)14-6-5-9-17(11-14)28(3)21(29)15-7-4-8-16(22)10-15/h4,7-8,10,12,14,17H,5-6,9,11H2,1-3H3,(H,24,25,26)/t14-,17+/m0/s1
InChIKeyKLHYDNVEAJQGOW-WMLDXEAASA-N
MW412.93 g/mol
LogP3.97
Rot. Bonds4

About 3-chloro-N-[(1R,3S)-3-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methylbenzamide

3-chloro-N-[(1R,3S)-3-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methylbenzamide (PubChem CID 134194659) has the molecular formula C21H25ClN6O and a molecular weight of 412.93 g/mol. Its IUPAC name is 3-chloro-N-[(1R,3S)-3-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[(1R,3S)-3-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methylbenzamide
PubChem CID134194659
Molecular FormulaC21H25ClN6O
Molecular Weight412.93 g/mol
Exact Mass412.18
IUPAC Name3-chloro-N-[(1R,3S)-3-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methylbenzamide
SMILESCc1ncn(C)c1-c1n[nH]c([C@H]2CCC[C@@H](N(C)C(=O)c3cccc(Cl)c3)C2)n1
InChIInChI=1S/C21H25ClN6O/c1-13-18(27(2)12-23-13)20-24-19(25-26-20)14-6-5-9-17(11-14)28(3)21(29)15-7-4-8-16(22)10-15/h4,7-8,10,12,14,17H,5-6,9,11H2,1-3H3,(H,24,25,26)/t14-,17+/m0/s1
InChIKeyKLHYDNVEAJQGOW-WMLDXEAASA-N
XLogP3.97
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R,3S)-3-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methylbenzamide?
The IUPAC name of 3-chloro-N-[(1R,3S)-3-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methylbenzamide (CID 134194659) is 3-chloro-N-[(1R,3S)-3-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[(1R,3S)-3-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methylbenzamide?
The canonical SMILES for 3-chloro-N-[(1R,3S)-3-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methylbenzamide is Cc1ncn(C)c1-c1n[nH]c([C@H]2CCC[C@@H](N(C)C(=O)c3cccc(Cl)c3)C2)n1.
What is the InChIKey of 3-chloro-N-[(1R,3S)-3-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methylbenzamide?
The InChIKey is KLHYDNVEAJQGOW-WMLDXEAASA-N. The full InChI is InChI=1S/C21H25ClN6O/c1-13-18(27(2)12-23-13)20-24-19(25-26-20)14-6-5-9-17(11-14)28(3)21(29)15-7-4-8-16(22)10-15/h4,7-8,10,12,14,17H,5-6,9,11H2,1-3H3,(H,24,25,26)/t14-,17+/m0/s1.
What are the key properties of 3-chloro-N-[(1R,3S)-3-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methylbenzamide?
3-chloro-N-[(1R,3S)-3-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methylbenzamide has a molecular weight of 412.93 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R,3S)-3-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methylbenzamide is sourced from PubChem (CID 134194659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).