N-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide

C20H18Cl2N4O4 — CID 119032814

IUPACN-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCC(O)c2c(Cl)cccc2Cl)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H18Cl2N4O4/c1-11-19(20(28)23-10-15(27)18-13(21)3-2-4-14(18)22)24-25-26(11)12-5-6-16-17(9-12)30-8-7-29-16/h2-6,9,15,27H,7-8,10H2,1H3,(H,23,28)
InChIKeySSGCLBUMGGUBRT-UHFFFAOYSA-N
MW449.29 g/mol
LogP3.12
Rot. Bonds5

About N-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide

N-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide (PubChem CID 119032814) has the molecular formula C20H18Cl2N4O4 and a molecular weight of 449.29 g/mol. Its IUPAC name is N-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide
PubChem CID119032814
Molecular FormulaC20H18Cl2N4O4
Molecular Weight449.29 g/mol
Exact Mass448.07
IUPAC NameN-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCC(O)c2c(Cl)cccc2Cl)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H18Cl2N4O4/c1-11-19(20(28)23-10-15(27)18-13(21)3-2-4-14(18)22)24-25-26(11)12-5-6-16-17(9-12)30-8-7-29-16/h2-6,9,15,27H,7-8,10H2,1H3,(H,23,28)
InChIKeySSGCLBUMGGUBRT-UHFFFAOYSA-N
XLogP3.12
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide
CID 95179714
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide
CID 119500291
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide
CID 119429865
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride
CID 119429864
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119188117
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[(2-methylpyrazol-3-yl)methyl]triazole-4-carboxamide
CID 126770974
2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241633
3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119228012
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide
CID 53353124
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-piperidin-3-yltriazole-4-carboxamide
CID 119424625
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 86971056
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560087

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide (CID 119032814) is N-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide is Cc1c(C(=O)NCC(O)c2c(Cl)cccc2Cl)nnn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide?
The InChIKey is SSGCLBUMGGUBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O4/c1-11-19(20(28)23-10-15(27)18-13(21)3-2-4-14(18)22)24-25-26(11)12-5-6-16-17(9-12)30-8-7-29-16/h2-6,9,15,27H,7-8,10H2,1H3,(H,23,28).
What are the key properties of N-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide?
N-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide has a molecular weight of 449.29 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 119032814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).