N-(4,4-difluorocyclohexyl)-3-ethyl-5-methyltriazole-4-carboxamide

C12H18F2N4O — CID 172776453

IUPACN-(4,4-difluorocyclohexyl)-3-ethyl-5-methyltriazole-4-carboxamide
SMILESCCn1nnc(C)c1C(=O)NC1CCC(F)(F)CC1
InChIInChI=1S/C12H18F2N4O/c1-3-18-10(8(2)16-17-18)11(19)15-9-4-6-12(13,14)7-5-9/h9H,3-7H2,1-2H3,(H,15,19)
InChIKeyNQTYDEFDKCEQFC-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.91
Rot. Bonds3

About N-(4,4-difluorocyclohexyl)-3-ethyl-5-methyltriazole-4-carboxamide

N-(4,4-difluorocyclohexyl)-3-ethyl-5-methyltriazole-4-carboxamide (PubChem CID 172776453) has the molecular formula C12H18F2N4O and a molecular weight of 272.30 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-3-ethyl-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-3-ethyl-5-methyltriazole-4-carboxamide
PubChem CID172776453
Molecular FormulaC12H18F2N4O
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC NameN-(4,4-difluorocyclohexyl)-3-ethyl-5-methyltriazole-4-carboxamide
SMILESCCn1nnc(C)c1C(=O)NC1CCC(F)(F)CC1
InChIInChI=1S/C12H18F2N4O/c1-3-18-10(8(2)16-17-18)11(19)15-9-4-6-12(13,14)7-5-9/h9H,3-7H2,1-2H3,(H,15,19)
InChIKeyNQTYDEFDKCEQFC-UHFFFAOYSA-N
XLogP1.91
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-3-ethyl-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(4,4-difluorocyclohexyl)-3-ethyl-5-methyltriazole-4-carboxamide (CID 172776453) is N-(4,4-difluorocyclohexyl)-3-ethyl-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-3-ethyl-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-3-ethyl-5-methyltriazole-4-carboxamide is CCn1nnc(C)c1C(=O)NC1CCC(F)(F)CC1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-3-ethyl-5-methyltriazole-4-carboxamide?
The InChIKey is NQTYDEFDKCEQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O/c1-3-18-10(8(2)16-17-18)11(19)15-9-4-6-12(13,14)7-5-9/h9H,3-7H2,1-2H3,(H,15,19).
What are the key properties of N-(4,4-difluorocyclohexyl)-3-ethyl-5-methyltriazole-4-carboxamide?
N-(4,4-difluorocyclohexyl)-3-ethyl-5-methyltriazole-4-carboxamide has a molecular weight of 272.30 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-3-ethyl-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 172776453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).