N-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1H-1,2,4-triazole-5-carboxamide

C12H20N4O — CID 1164585

IUPACN-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1H-1,2,4-triazole-5-carboxamide
SMILESC[C@H]1C[C@H](NC(=O)c2ncn[nH]2)CC(C)(C)C1
InChIInChI=1S/C12H20N4O/c1-8-4-9(6-12(2,3)5-8)15-11(17)10-13-7-14-16-10/h7-9H,4-6H2,1-3H3,(H,15,17)(H,13,14,16)/t8-,9-/m0/s1
InChIKeyFZDGDQZXMLTTGG-IUCAKERBSA-N
MW236.32 g/mol
LogP1.75
Rot. Bonds2

About N-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1H-1,2,4-triazole-5-carboxamide

N-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 1164585) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is N-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID1164585
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC NameN-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1H-1,2,4-triazole-5-carboxamide
SMILESC[C@H]1C[C@H](NC(=O)c2ncn[nH]2)CC(C)(C)C1
InChIInChI=1S/C12H20N4O/c1-8-4-9(6-12(2,3)5-8)15-11(17)10-13-7-14-16-10/h7-9H,4-6H2,1-3H3,(H,15,17)(H,13,14,16)/t8-,9-/m0/s1
InChIKeyFZDGDQZXMLTTGG-IUCAKERBSA-N
XLogP1.75
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1H-1,2,4-triazole-5-carboxamide (CID 1164585) is N-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1H-1,2,4-triazole-5-carboxamide is C[C@H]1C[C@H](NC(=O)c2ncn[nH]2)CC(C)(C)C1.
What is the InChIKey of N-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is FZDGDQZXMLTTGG-IUCAKERBSA-N. The full InChI is InChI=1S/C12H20N4O/c1-8-4-9(6-12(2,3)5-8)15-11(17)10-13-7-14-16-10/h7-9H,4-6H2,1-3H3,(H,15,17)(H,13,14,16)/t8-,9-/m0/s1.
What are the key properties of N-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1H-1,2,4-triazole-5-carboxamide?
N-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 236.32 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-3,3,5-trimethylcyclohexyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 1164585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).