5-bromo-N-(4,4-difluorocyclohexyl)-2-methyl-1,2,4-triazole-3-carboxamide

C10H13BrF2N4O — CID 162752999

IUPAC5-bromo-N-(4,4-difluorocyclohexyl)-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1nc(Br)nc1C(=O)NC1CCC(F)(F)CC1
InChIInChI=1S/C10H13BrF2N4O/c1-17-7(15-9(11)16-17)8(18)14-6-2-4-10(12,13)5-3-6/h6H,2-5H2,1H3,(H,14,18)
InChIKeyDCUYBPNQWNUJDT-UHFFFAOYSA-N
MW323.14 g/mol
LogP1.89
Rot. Bonds2

About 5-bromo-N-(4,4-difluorocyclohexyl)-2-methyl-1,2,4-triazole-3-carboxamide

5-bromo-N-(4,4-difluorocyclohexyl)-2-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 162752999) has the molecular formula C10H13BrF2N4O and a molecular weight of 323.14 g/mol. Its IUPAC name is 5-bromo-N-(4,4-difluorocyclohexyl)-2-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(4,4-difluorocyclohexyl)-2-methyl-1,2,4-triazole-3-carboxamide
PubChem CID162752999
Molecular FormulaC10H13BrF2N4O
Molecular Weight323.14 g/mol
Exact Mass322.02
IUPAC Name5-bromo-N-(4,4-difluorocyclohexyl)-2-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1nc(Br)nc1C(=O)NC1CCC(F)(F)CC1
InChIInChI=1S/C10H13BrF2N4O/c1-17-7(15-9(11)16-17)8(18)14-6-2-4-10(12,13)5-3-6/h6H,2-5H2,1H3,(H,14,18)
InChIKeyDCUYBPNQWNUJDT-UHFFFAOYSA-N
XLogP1.89
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dimethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,2,4-triazole-3-carboxamide
CID 119036946
N-[(1S,2S)-2-fluorocyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide
CID 164634953
N-methyl-5-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
CID 132182643
2-(cyclopropylmethyl)-N-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 175395403
N-(4,4-difluorocyclohexyl)-5-methyl-2-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 175395413
N-(4,4-difluorocyclohexyl)-2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 175397027
2-(3,3-difluorobutyl)-N-(4,4-difluorocyclohexyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 175397160
N-(4,4-difluorocyclohexyl)-2-ethyl-5-methyl-1,2,4-triazole-3-carboxamide
CID 175397165
N-(4,4-difluorocyclohexyl)-2-(2-fluoroethyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 175397193
N-(4,4-difluorocyclohexyl)-2-(2,2-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 175397359
N-(4,4-difluorocyclohexyl)-2-(2,2-difluoroethyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 175397374
N-(4,4-difluorocyclohexyl)-2-(3-fluoropropyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 175397417

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4,4-difluorocyclohexyl)-2-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-bromo-N-(4,4-difluorocyclohexyl)-2-methyl-1,2,4-triazole-3-carboxamide (CID 162752999) is 5-bromo-N-(4,4-difluorocyclohexyl)-2-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-bromo-N-(4,4-difluorocyclohexyl)-2-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-bromo-N-(4,4-difluorocyclohexyl)-2-methyl-1,2,4-triazole-3-carboxamide is Cn1nc(Br)nc1C(=O)NC1CCC(F)(F)CC1.
What is the InChIKey of 5-bromo-N-(4,4-difluorocyclohexyl)-2-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is DCUYBPNQWNUJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF2N4O/c1-17-7(15-9(11)16-17)8(18)14-6-2-4-10(12,13)5-3-6/h6H,2-5H2,1H3,(H,14,18).
What are the key properties of 5-bromo-N-(4,4-difluorocyclohexyl)-2-methyl-1,2,4-triazole-3-carboxamide?
5-bromo-N-(4,4-difluorocyclohexyl)-2-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 323.14 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4,4-difluorocyclohexyl)-2-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 162752999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).