1H-1,2,4-triazol-5-yl-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-1-yl]methanone

C17H23N5O4 — CID 77082977

IUPAC1H-1,2,4-triazol-5-yl-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cc(OC)c(CN2CCN(C(=O)c3ncn[nH]3)CC2)c(OC)c1
InChIInChI=1S/C17H23N5O4/c1-24-12-8-14(25-2)13(15(9-12)26-3)10-21-4-6-22(7-5-21)17(23)16-18-11-19-20-16/h8-9,11H,4-7,10H2,1-3H3,(H,18,19,20)
InChIKeyQTJFCAGXXCXXQH-UHFFFAOYSA-N
MW361.40 g/mol
LogP0.79
Rot. Bonds6

About 1H-1,2,4-triazol-5-yl-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-1-yl]methanone

1H-1,2,4-triazol-5-yl-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 77082977) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 1H-1,2,4-triazol-5-yl-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1H-1,2,4-triazol-5-yl-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID77082977
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Name1H-1,2,4-triazol-5-yl-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cc(OC)c(CN2CCN(C(=O)c3ncn[nH]3)CC2)c(OC)c1
InChIInChI=1S/C17H23N5O4/c1-24-12-8-14(25-2)13(15(9-12)26-3)10-21-4-6-22(7-5-21)17(23)16-18-11-19-20-16/h8-9,11H,4-7,10H2,1-3H3,(H,18,19,20)
InChIKeyQTJFCAGXXCXXQH-UHFFFAOYSA-N
XLogP0.79
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1H-1,2,4-triazol-5-yl-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 46986196
N-(2,4-dimethoxyphenyl)-3-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-4-yl]propanamide
CID 72847750
[4-[(2,4-dimethyl-6-pyrazol-1-ylphenyl)methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 77090594
[4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 77098299
(2,3,6-trifluorophenyl)methyl 4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carboxylate
CID 6735891
N-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 23908681
bis[3,5-dimethoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 57236214
[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476745
(3,4-dimethoxyphenyl)-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]methanone
CID 72908092
[4-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 126891112
(3,5-dimethoxyphenyl)-[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17384983
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone
CID 24596001

Frequently Asked Questions

What is the IUPAC name of 1H-1,2,4-triazol-5-yl-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of 1H-1,2,4-triazol-5-yl-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-1-yl]methanone (CID 77082977) is 1H-1,2,4-triazol-5-yl-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1H-1,2,4-triazol-5-yl-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for 1H-1,2,4-triazol-5-yl-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-1-yl]methanone is COc1cc(OC)c(CN2CCN(C(=O)c3ncn[nH]3)CC2)c(OC)c1.
What is the InChIKey of 1H-1,2,4-triazol-5-yl-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is QTJFCAGXXCXXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4/c1-24-12-8-14(25-2)13(15(9-12)26-3)10-21-4-6-22(7-5-21)17(23)16-18-11-19-20-16/h8-9,11H,4-7,10H2,1-3H3,(H,18,19,20).
What are the key properties of 1H-1,2,4-triazol-5-yl-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?
1H-1,2,4-triazol-5-yl-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 361.40 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,2,4-triazol-5-yl-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 77082977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).