[3-(4-hydroxyphenyl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium chloride

C27H30ClN5O6 — CID 87103521

IUPAC[3-(4-hydroxyphenyl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium chloride
SMILESCOc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C([NH3+])Cc1ccc(O)cc1.[Cl-]
InChIInChI=1S/C27H29N5O6.ClH/c1-35-23-10-7-17(12-21(23)30-27(34)20(28)11-16-5-8-19(33)9-6-16)22-15-29-31-32(22)18-13-24(36-2)26(38-4)25(14-18)37-3;/h5-10,12-15,20,33H,11,28H2,1-4H3,(H,30,34);1H
InChIKeyRXHJZIWTXGJHGV-UHFFFAOYSA-N
MW556.02 g/mol
LogP-0.53
Rot. Bonds10

About [3-(4-hydroxyphenyl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium chloride

[3-(4-hydroxyphenyl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium chloride (PubChem CID 87103521) has the molecular formula C27H30ClN5O6 and a molecular weight of 556.02 g/mol. Its IUPAC name is [3-(4-hydroxyphenyl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium chloride.

Molecular Properties

Compound Name[3-(4-hydroxyphenyl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium chloride
PubChem CID87103521
Molecular FormulaC27H30ClN5O6
Molecular Weight556.02 g/mol
Exact Mass555.19
IUPAC Name[3-(4-hydroxyphenyl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium chloride
SMILESCOc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C([NH3+])Cc1ccc(O)cc1.[Cl-]
InChIInChI=1S/C27H29N5O6.ClH/c1-35-23-10-7-17(12-21(23)30-27(34)20(28)11-16-5-8-19(33)9-6-16)22-15-29-31-32(22)18-13-24(36-2)26(38-4)25(14-18)37-3;/h5-10,12-15,20,33H,11,28H2,1-4H3,(H,30,34);1H
InChIKeyRXHJZIWTXGJHGV-UHFFFAOYSA-N
XLogP-0.53
TPSA144.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.02
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[3-(1H-inden-2-yl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium
CID 58066511
2-amino-N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]propanamide
CID 25030486
N-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl]acetamide
CID 59430003
[3-(4-hydroxyphenyl)-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium
CID 59430136
2-amino-N-[5-[3-(3-hydroxy-4,5-dimethoxyphenyl)triazol-4-yl]-2-methoxyphenyl]acetamide
CID 71218480
[1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyanilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azanium chloride
CID 123620706
4-[[2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 59430164
2-amino-3-(4-hydroxyphenyl)-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]propanamide
CID 59430137
[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] hydrogen sulfate
CID 59430038
[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate
CID 59430247
sodium;hydride;[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] dihydrogen phosphate
CID 173007607
[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]phenyl] sulfate
CID 59430037

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxyphenyl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium chloride?
The IUPAC name of [3-(4-hydroxyphenyl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium chloride (CID 87103521) is [3-(4-hydroxyphenyl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium chloride.
What is the SMILES notation for [3-(4-hydroxyphenyl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium chloride?
The canonical SMILES for [3-(4-hydroxyphenyl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium chloride is COc1ccc(-c2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C([NH3+])Cc1ccc(O)cc1.[Cl-].
What is the InChIKey of [3-(4-hydroxyphenyl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium chloride?
The InChIKey is RXHJZIWTXGJHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O6.ClH/c1-35-23-10-7-17(12-21(23)30-27(34)20(28)11-16-5-8-19(33)9-6-16)22-15-29-31-32(22)18-13-24(36-2)26(38-4)25(14-18)37-3;/h5-10,12-15,20,33H,11,28H2,1-4H3,(H,30,34);1H.
What are the key properties of [3-(4-hydroxyphenyl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium chloride?
[3-(4-hydroxyphenyl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium chloride has a molecular weight of 556.02 g/mol, XLogP of -0.53, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxyphenyl)-1-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium chloride is sourced from PubChem (CID 87103521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).