[4-(2,2-difluoroethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone

C9H13F2N5O — CID 49070014

IUPAC[4-(2,2-difluoroethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1CCN(CC(F)F)CC1
InChIInChI=1S/C9H13F2N5O/c10-8(11)6-15-1-3-16(4-2-15)9(17)7-5-12-14-13-7/h5,8H,1-4,6H2,(H,12,13,14)
InChIKeyZXXTZTDNZWOHLL-UHFFFAOYSA-N
MW245.23 g/mol
LogP-0.17
Rot. Bonds3

About [4-(2,2-difluoroethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone

[4-(2,2-difluoroethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone (PubChem CID 49070014) has the molecular formula C9H13F2N5O and a molecular weight of 245.23 g/mol. Its IUPAC name is [4-(2,2-difluoroethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(2,2-difluoroethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone
PubChem CID49070014
Molecular FormulaC9H13F2N5O
Molecular Weight245.23 g/mol
Exact Mass245.11
IUPAC Name[4-(2,2-difluoroethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1CCN(CC(F)F)CC1
InChIInChI=1S/C9H13F2N5O/c10-8(11)6-15-1-3-16(4-2-15)9(17)7-5-12-14-13-7/h5,8H,1-4,6H2,(H,12,13,14)
InChIKeyZXXTZTDNZWOHLL-UHFFFAOYSA-N
XLogP-0.17
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-1H-1,2,3-triazole-4-carboxamide
CID 53950134
[4-(3-methylbutyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 53509796
Piperazinyl(1h-1,2,3-triazol-4-yl)methanone
CID 62047765
N-ethyl-N-(2-morpholin-4-ylethyl)-1H-1,2,3-triazole-5-carboxamide
CID 74241678
2H-triazol-4-yl-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 129375621
N-(trifluoromethyl)-2H-triazole-4-carboxamide
CID 69627948
[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 138571361
[(3R,4S)-4-aminooxy-3-fluoropiperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 138571412
2-[2-(3,3-Difluoroazetidin-1-yl)ethyl]triazole-4-carboxamide
CID 175864398
2H-triazol-4-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 47336883
2-(4-{[4-(2,2,2-trifluoroethyl)piperazin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine
CID 65946708
N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-2H-triazole-4-carboxamide
CID 71979288

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoroethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone?
The IUPAC name of [4-(2,2-difluoroethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone (CID 49070014) is [4-(2,2-difluoroethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone.
What is the SMILES notation for [4-(2,2-difluoroethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone?
The canonical SMILES for [4-(2,2-difluoroethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone is O=C(c1cn[nH]n1)N1CCN(CC(F)F)CC1.
What is the InChIKey of [4-(2,2-difluoroethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone?
The InChIKey is ZXXTZTDNZWOHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N5O/c10-8(11)6-15-1-3-16(4-2-15)9(17)7-5-12-14-13-7/h5,8H,1-4,6H2,(H,12,13,14).
What are the key properties of [4-(2,2-difluoroethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone?
[4-(2,2-difluoroethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 245.23 g/mol, XLogP of -0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-difluoroethyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 49070014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).