N-[(1S,2S)-2-fluorocyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide

C10H15FN4O — CID 164634953

IUPACN-[(1S,2S)-2-fluorocyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1cnc(C(=O)N[C@H]2CCCC[C@@H]2F)n1
InChIInChI=1S/C10H15FN4O/c1-15-6-12-9(14-15)10(16)13-8-5-3-2-4-7(8)11/h6-8H,2-5H2,1H3,(H,13,16)/t7-,8-/m0/s1
InChIKeyMMGZCVQLTCVWRI-YUMQZZPRSA-N
MW226.25 g/mol
LogP0.83
Rot. Bonds2

About N-[(1S,2S)-2-fluorocyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide

N-[(1S,2S)-2-fluorocyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 164634953) has the molecular formula C10H15FN4O and a molecular weight of 226.25 g/mol. Its IUPAC name is N-[(1S,2S)-2-fluorocyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-fluorocyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide
PubChem CID164634953
Molecular FormulaC10H15FN4O
Molecular Weight226.25 g/mol
Exact Mass226.12
IUPAC NameN-[(1S,2S)-2-fluorocyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide
SMILESCn1cnc(C(=O)N[C@H]2CCCC[C@@H]2F)n1
InChIInChI=1S/C10H15FN4O/c1-15-6-12-9(14-15)10(16)13-8-5-3-2-4-7(8)11/h6-8H,2-5H2,1H3,(H,13,16)/t7-,8-/m0/s1
InChIKeyMMGZCVQLTCVWRI-YUMQZZPRSA-N
XLogP0.83
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-hexyl-1H-1,2,4-triazole-5-carboxamide
CID 1871672
N-cyclopentyl-1H-1,2,4-triazole-3-carboxamide
CID 847898
1-[2-(2-Methylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 47138867
N-Cyclododecyl-1H-1,2,4-triazole-3-carboxamide
CID 602855
N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetamide
CID 72885086
2-(3-cyano-1,2,4-triazol-1-yl)-N-(4-methylcyclohexyl)acetamide
CID 45803455
N~2~-(aminocarbonyl)-N~1~-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]glycinamide
CID 91792809
N~2~-acetyl-N~1~-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]glycinamide
CID 118796223
2,5-dimethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,2,4-triazole-3-carboxamide
CID 119036946
(2S)-N-cyclopentyl-2-[methyl-[(4-propyl-1,2,4-triazol-3-yl)methyl]amino]propanamide
CID 124756487
2-[cyclopentyl(methyl)amino]-N-[(1S)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 129608788
N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-oxo-2-piperidin-1-ylacetamide
CID 164637518

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-fluorocyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(1S,2S)-2-fluorocyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide (CID 164634953) is N-[(1S,2S)-2-fluorocyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-fluorocyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-fluorocyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide is Cn1cnc(C(=O)N[C@H]2CCCC[C@@H]2F)n1.
What is the InChIKey of N-[(1S,2S)-2-fluorocyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is MMGZCVQLTCVWRI-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H15FN4O/c1-15-6-12-9(14-15)10(16)13-8-5-3-2-4-7(8)11/h6-8H,2-5H2,1H3,(H,13,16)/t7-,8-/m0/s1.
What are the key properties of N-[(1S,2S)-2-fluorocyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide?
N-[(1S,2S)-2-fluorocyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 226.25 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-fluorocyclohexyl]-1-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 164634953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).