N-[(1R,2R,5S)-2-methoxy-5-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]cyclohexyl]-5-methyl-2H-triazole-4-carboxamide

C16H24N8O3 — CID 162633949

IUPACN-[(1R,2R,5S)-2-methoxy-5-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]cyclohexyl]-5-methyl-2H-triazole-4-carboxamide
SMILESCO[C@@H]1CC[C@H](C(=O)NCCn2cncn2)C[C@H]1NC(=O)c1n[nH]nc1C
InChIInChI=1S/C16H24N8O3/c1-10-14(22-23-21-10)16(26)20-12-7-11(3-4-13(12)27-2)15(25)18-5-6-24-9-17-8-19-24/h8-9,11-13H,3-7H2,1-2H3,(H,18,25)(H,20,26)(H,21,22,23)/t11-,12+,13+/m0/s1
InChIKeyUXOGPUHVNRCEFT-YNEHKIRRSA-N
MW376.42 g/mol
LogP-0.57
Rot. Bonds7

About N-[(1R,2R,5S)-2-methoxy-5-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]cyclohexyl]-5-methyl-2H-triazole-4-carboxamide

N-[(1R,2R,5S)-2-methoxy-5-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]cyclohexyl]-5-methyl-2H-triazole-4-carboxamide (PubChem CID 162633949) has the molecular formula C16H24N8O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-[(1R,2R,5S)-2-methoxy-5-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]cyclohexyl]-5-methyl-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,5S)-2-methoxy-5-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]cyclohexyl]-5-methyl-2H-triazole-4-carboxamide
PubChem CID162633949
Molecular FormulaC16H24N8O3
Molecular Weight376.42 g/mol
Exact Mass376.20
IUPAC NameN-[(1R,2R,5S)-2-methoxy-5-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]cyclohexyl]-5-methyl-2H-triazole-4-carboxamide
SMILESCO[C@@H]1CC[C@H](C(=O)NCCn2cncn2)C[C@H]1NC(=O)c1n[nH]nc1C
InChIInChI=1S/C16H24N8O3/c1-10-14(22-23-21-10)16(26)20-12-7-11(3-4-13(12)27-2)15(25)18-5-6-24-9-17-8-19-24/h8-9,11-13H,3-7H2,1-2H3,(H,18,25)(H,20,26)(H,21,22,23)/t11-,12+,13+/m0/s1
InChIKeyUXOGPUHVNRCEFT-YNEHKIRRSA-N
XLogP-0.57
TPSA139.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5S)-2-methoxy-5-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]cyclohexyl]-5-methyl-2H-triazole-4-carboxamide?
The IUPAC name of N-[(1R,2R,5S)-2-methoxy-5-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]cyclohexyl]-5-methyl-2H-triazole-4-carboxamide (CID 162633949) is N-[(1R,2R,5S)-2-methoxy-5-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]cyclohexyl]-5-methyl-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[(1R,2R,5S)-2-methoxy-5-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]cyclohexyl]-5-methyl-2H-triazole-4-carboxamide?
The canonical SMILES for N-[(1R,2R,5S)-2-methoxy-5-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]cyclohexyl]-5-methyl-2H-triazole-4-carboxamide is CO[C@@H]1CC[C@H](C(=O)NCCn2cncn2)C[C@H]1NC(=O)c1n[nH]nc1C.
What is the InChIKey of N-[(1R,2R,5S)-2-methoxy-5-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]cyclohexyl]-5-methyl-2H-triazole-4-carboxamide?
The InChIKey is UXOGPUHVNRCEFT-YNEHKIRRSA-N. The full InChI is InChI=1S/C16H24N8O3/c1-10-14(22-23-21-10)16(26)20-12-7-11(3-4-13(12)27-2)15(25)18-5-6-24-9-17-8-19-24/h8-9,11-13H,3-7H2,1-2H3,(H,18,25)(H,20,26)(H,21,22,23)/t11-,12+,13+/m0/s1.
What are the key properties of N-[(1R,2R,5S)-2-methoxy-5-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]cyclohexyl]-5-methyl-2H-triazole-4-carboxamide?
N-[(1R,2R,5S)-2-methoxy-5-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]cyclohexyl]-5-methyl-2H-triazole-4-carboxamide has a molecular weight of 376.42 g/mol, XLogP of -0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5S)-2-methoxy-5-[2-(1,2,4-triazol-1-yl)ethylcarbamoyl]cyclohexyl]-5-methyl-2H-triazole-4-carboxamide is sourced from PubChem (CID 162633949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).