N-[[(1R,3R)-1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-methyl-2-phenyltriazole-4-carboxamide

C20H29N5O — CID 52510515

IUPACN-[[(1R,3R)-1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-methyl-2-phenyltriazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)nc1C(=O)NC[C@@]1(N(C)C)CCC[C@@H](C)C1
InChIInChI=1S/C20H29N5O/c1-15-9-8-12-20(13-15,24(3)4)14-21-19(26)18-16(2)22-25(23-18)17-10-6-5-7-11-17/h5-7,10-11,15H,8-9,12-14H2,1-4H3,(H,21,26)/t15-,20-/m1/s1
InChIKeyKNUKWAZEOMUKEQ-FOIQADDNSA-N
MW355.49 g/mol
LogP2.82
Rot. Bonds5

About N-[[(1R,3R)-1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-methyl-2-phenyltriazole-4-carboxamide

N-[[(1R,3R)-1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-methyl-2-phenyltriazole-4-carboxamide (PubChem CID 52510515) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is N-[[(1R,3R)-1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-methyl-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(1R,3R)-1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-methyl-2-phenyltriazole-4-carboxamide
PubChem CID52510515
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC NameN-[[(1R,3R)-1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-methyl-2-phenyltriazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)nc1C(=O)NC[C@@]1(N(C)C)CCC[C@@H](C)C1
InChIInChI=1S/C20H29N5O/c1-15-9-8-12-20(13-15,24(3)4)14-21-19(26)18-16(2)22-25(23-18)17-10-6-5-7-11-17/h5-7,10-11,15H,8-9,12-14H2,1-4H3,(H,21,26)/t15-,20-/m1/s1
InChIKeyKNUKWAZEOMUKEQ-FOIQADDNSA-N
XLogP2.82
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3R)-1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-methyl-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-[[(1R,3R)-1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-methyl-2-phenyltriazole-4-carboxamide (CID 52510515) is N-[[(1R,3R)-1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-methyl-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[[(1R,3R)-1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-methyl-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[[(1R,3R)-1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-methyl-2-phenyltriazole-4-carboxamide is Cc1nn(-c2ccccc2)nc1C(=O)NC[C@@]1(N(C)C)CCC[C@@H](C)C1.
What is the InChIKey of N-[[(1R,3R)-1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-methyl-2-phenyltriazole-4-carboxamide?
The InChIKey is KNUKWAZEOMUKEQ-FOIQADDNSA-N. The full InChI is InChI=1S/C20H29N5O/c1-15-9-8-12-20(13-15,24(3)4)14-21-19(26)18-16(2)22-25(23-18)17-10-6-5-7-11-17/h5-7,10-11,15H,8-9,12-14H2,1-4H3,(H,21,26)/t15-,20-/m1/s1.
What are the key properties of N-[[(1R,3R)-1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-methyl-2-phenyltriazole-4-carboxamide?
N-[[(1R,3R)-1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-methyl-2-phenyltriazole-4-carboxamide has a molecular weight of 355.49 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3R)-1-(dimethylamino)-3-methylcyclohexyl]methyl]-5-methyl-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 52510515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).