2-[4-(2-chloro-5-methoxyphenyl)triazol-1-yl]-1-(2-methylpiperazin-1-yl)ethanone

C16H20ClN5O2 — CID 167828184

IUPAC2-[4-(2-chloro-5-methoxyphenyl)triazol-1-yl]-1-(2-methylpiperazin-1-yl)ethanone
SMILESCOc1ccc(Cl)c(-c2cn(CC(=O)N3CCNCC3C)nn2)c1
InChIInChI=1S/C16H20ClN5O2/c1-11-8-18-5-6-22(11)16(23)10-21-9-15(19-20-21)13-7-12(24-2)3-4-14(13)17/h3-4,7,9,11,18H,5-6,8,10H2,1-2H3
InChIKeyKCVWNXRQPZKFHT-UHFFFAOYSA-N
MW349.82 g/mol
LogP1.43
Rot. Bonds4

About 2-[4-(2-chloro-5-methoxyphenyl)triazol-1-yl]-1-(2-methylpiperazin-1-yl)ethanone

2-[4-(2-chloro-5-methoxyphenyl)triazol-1-yl]-1-(2-methylpiperazin-1-yl)ethanone (PubChem CID 167828184) has the molecular formula C16H20ClN5O2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 2-[4-(2-chloro-5-methoxyphenyl)triazol-1-yl]-1-(2-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(2-chloro-5-methoxyphenyl)triazol-1-yl]-1-(2-methylpiperazin-1-yl)ethanone
PubChem CID167828184
Molecular FormulaC16H20ClN5O2
Molecular Weight349.82 g/mol
Exact Mass349.13
IUPAC Name2-[4-(2-chloro-5-methoxyphenyl)triazol-1-yl]-1-(2-methylpiperazin-1-yl)ethanone
SMILESCOc1ccc(Cl)c(-c2cn(CC(=O)N3CCNCC3C)nn2)c1
InChIInChI=1S/C16H20ClN5O2/c1-11-8-18-5-6-22(11)16(23)10-21-9-15(19-20-21)13-7-12(24-2)3-4-14(13)17/h3-4,7,9,11,18H,5-6,8,10H2,1-2H3
InChIKeyKCVWNXRQPZKFHT-UHFFFAOYSA-N
XLogP1.43
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone
CID 82705101
(2-hydroxy-4-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82755155
2-(2-methoxyphenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119469956
2-(2-chlorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone
CID 119471869
2-(4-methoxyphenyl)-1-(2-methyl-1,4-diazepan-1-yl)ethanone
CID 82246398
(3-methoxyphenyl)-(2-methylpiperazin-1-yl)methanone
CID 51000391
2-(2,5-dimethylphenoxy)-1-(2-methylpiperazin-1-yl)ethanone
CID 119472337
(2-chloro-5-hydroxyphenyl)-(2-methylpiperazin-1-yl)methanone
CID 106502577
(2S)-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 82756445
3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 94993777
1-(2-methylpiperazin-1-yl)-2-(4-propoxyphenoxy)ethanone;hydrochloride
CID 119470131
2-(4-chlorophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119473269

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-5-methoxyphenyl)triazol-1-yl]-1-(2-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(2-chloro-5-methoxyphenyl)triazol-1-yl]-1-(2-methylpiperazin-1-yl)ethanone (CID 167828184) is 2-[4-(2-chloro-5-methoxyphenyl)triazol-1-yl]-1-(2-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(2-chloro-5-methoxyphenyl)triazol-1-yl]-1-(2-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(2-chloro-5-methoxyphenyl)triazol-1-yl]-1-(2-methylpiperazin-1-yl)ethanone is COc1ccc(Cl)c(-c2cn(CC(=O)N3CCNCC3C)nn2)c1.
What is the InChIKey of 2-[4-(2-chloro-5-methoxyphenyl)triazol-1-yl]-1-(2-methylpiperazin-1-yl)ethanone?
The InChIKey is KCVWNXRQPZKFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O2/c1-11-8-18-5-6-22(11)16(23)10-21-9-15(19-20-21)13-7-12(24-2)3-4-14(13)17/h3-4,7,9,11,18H,5-6,8,10H2,1-2H3.
What are the key properties of 2-[4-(2-chloro-5-methoxyphenyl)triazol-1-yl]-1-(2-methylpiperazin-1-yl)ethanone?
2-[4-(2-chloro-5-methoxyphenyl)triazol-1-yl]-1-(2-methylpiperazin-1-yl)ethanone has a molecular weight of 349.82 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-5-methoxyphenyl)triazol-1-yl]-1-(2-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 167828184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).