1-[[2-[2-chloro-4-(4-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

C19H20ClN3O3 — CID 167030933

IUPAC1-[[2-[2-chloro-4-(4-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESCC1=CC=C(Oc2ccc(C3(Cn4cncn4)OCCO3)c(Cl)c2)CC1
InChIInChI=1S/C19H20ClN3O3/c1-14-2-4-15(5-3-14)26-16-6-7-17(18(20)10-16)19(24-8-9-25-19)11-23-13-21-12-22-23/h2,4,6-7,10,12-13H,3,5,8-9,11H2,1H3
InChIKeySABGNBXNUQCPQD-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.83
Rot. Bonds5

About 1-[[2-[2-chloro-4-(4-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

1-[[2-[2-chloro-4-(4-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (PubChem CID 167030933) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is 1-[[2-[2-chloro-4-(4-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[2-[2-chloro-4-(4-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
PubChem CID167030933
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name1-[[2-[2-chloro-4-(4-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESCC1=CC=C(Oc2ccc(C3(Cn4cncn4)OCCO3)c(Cl)c2)CC1
InChIInChI=1S/C19H20ClN3O3/c1-14-2-4-15(5-3-14)26-16-6-7-17(18(20)10-16)19(24-8-9-25-19)11-23-13-21-12-22-23/h2,4,6-7,10,12-13H,3,5,8-9,11H2,1H3
InChIKeySABGNBXNUQCPQD-UHFFFAOYSA-N
XLogP3.83
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;sulfuric acid
CID 70607270
1-[[(2R,4S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 174889200
1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]oxetan-2-yl]methyl]-1,2,4-triazole
CID 75201575
carbonic acid;1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 121295152
1-[2-[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]ethyl]-1,2,4-triazole
CID 70424591
1-[[2-[2-chloro-4-(2,5-difluorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 66975113
1-[[2-(2,4-dichlorophenyl)-4-prop-1-en-2-yl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 123238324
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 679165
1-[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]propan-1-ol
CID 165365570
1-[[2-(2,4-dichlorophenyl)-4-[[4-(3-methylpyrazol-1-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 13019865
1-[[2-(2,4-dichlorophenyl)-4-(2-methoxyethoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 15917779
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 54370593

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-chloro-4-(4-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[2-[2-chloro-4-(4-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (CID 167030933) is 1-[[2-[2-chloro-4-(4-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[2-[2-chloro-4-(4-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[2-[2-chloro-4-(4-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is CC1=CC=C(Oc2ccc(C3(Cn4cncn4)OCCO3)c(Cl)c2)CC1.
What is the InChIKey of 1-[[2-[2-chloro-4-(4-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is SABGNBXNUQCPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c1-14-2-4-15(5-3-14)26-16-6-7-17(18(20)10-16)19(24-8-9-25-19)11-23-13-21-12-22-23/h2,4,6-7,10,12-13H,3,5,8-9,11H2,1H3.
What are the key properties of 1-[[2-[2-chloro-4-(4-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
1-[[2-[2-chloro-4-(4-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 373.84 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-chloro-4-(4-methylcyclohexa-1,3-dien-1-yl)oxyphenyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 167030933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).