[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone

C14H16FN5O — CID 119472224

IUPAC[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone
SMILESCC1CNCCN1C(=O)c1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C14H16FN5O/c1-10-7-16-4-5-19(10)14(21)11-2-3-13(12(15)6-11)20-9-17-8-18-20/h2-3,6,8-10,16H,4-5,7H2,1H3
InChIKeyWPUHWKVHEDGQIZ-UHFFFAOYSA-N
MW289.31 g/mol
LogP0.84
Rot. Bonds2

About [3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone

[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone (PubChem CID 119472224) has the molecular formula C14H16FN5O and a molecular weight of 289.31 g/mol. Its IUPAC name is [3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone
PubChem CID119472224
Molecular FormulaC14H16FN5O
Molecular Weight289.31 g/mol
Exact Mass289.13
IUPAC Name[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone
SMILESCC1CNCCN1C(=O)c1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C14H16FN5O/c1-10-7-16-4-5-19(10)14(21)11-2-3-13(12(15)6-11)20-9-17-8-18-20/h2-3,6,8-10,16H,4-5,7H2,1H3
InChIKeyWPUHWKVHEDGQIZ-UHFFFAOYSA-N
XLogP0.84
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-bromo-3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82704738
(4-fluoro-3-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82756256
[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 71970640
(3-fluorophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62672072
N-[2-fluoro-5-(2-methylpiperazine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 119471204
(3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone;hydrochloride
CID 68757495
azepan-1-yl-[1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]methanone
CID 126778964
[1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 126784138
(4-chlorophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472310
(4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705562
(4-iodophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62671877
(3,4-difluorophenyl)-(7-methyl-1,4-diazepan-1-yl)methanone
CID 82245250

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone (CID 119472224) is [3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone is CC1CNCCN1C(=O)c1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of [3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone?
The InChIKey is WPUHWKVHEDGQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5O/c1-10-7-16-4-5-19(10)14(21)11-2-3-13(12(15)6-11)20-9-17-8-18-20/h2-3,6,8-10,16H,4-5,7H2,1H3.
What are the key properties of [3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone?
[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone has a molecular weight of 289.31 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 119472224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).