[1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride

C23H30ClN5O5 — CID 87103618

IUPAC[1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride
SMILESCOc1ccc(-c2n[nH]nc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C([NH3+])C(C)C.[Cl-]
InChIInChI=1S/C23H29N5O5.ClH/c1-12(2)19(24)23(29)25-15-9-13(7-8-16(15)30-3)20-21(27-28-26-20)14-10-17(31-4)22(33-6)18(11-14)32-5;/h7-12,19H,24H2,1-6H3,(H,25,29)(H,26,27,28);1H
InChIKeyWEBZWTZWCJNYBU-UHFFFAOYSA-N
MW491.98 g/mol
LogP-0.62
Rot. Bonds9

About [1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride

[1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride (PubChem CID 87103618) has the molecular formula C23H30ClN5O5 and a molecular weight of 491.98 g/mol. Its IUPAC name is [1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride.

Molecular Properties

Compound Name[1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride
PubChem CID87103618
Molecular FormulaC23H30ClN5O5
Molecular Weight491.98 g/mol
Exact Mass491.19
IUPAC Name[1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride
SMILESCOc1ccc(-c2n[nH]nc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C([NH3+])C(C)C.[Cl-]
InChIInChI=1S/C23H29N5O5.ClH/c1-12(2)19(24)23(29)25-15-9-13(7-8-16(15)30-3)20-21(27-28-26-20)14-10-17(31-4)22(33-6)18(11-14)32-5;/h7-12,19H,24H2,1-6H3,(H,25,29)(H,26,27,28);1H
InChIKeyWEBZWTZWCJNYBU-UHFFFAOYSA-N
XLogP-0.62
TPSA135.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[5-amino-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-1,5-dioxopentan-2-yl]azanium
CID 59430131
[(2S)-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-thiazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 158967705
[3-(4-hydroxyphenyl)-1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-1-oxopropan-2-yl]azanium
CID 59430136
[1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 87207958
2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]-4-methylsulfanylbutanamide
CID 59430336
(2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]-3-phenylpropanamide
CID 71218535
2-methoxyethyl N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]carbamate
CID 59430320
2-amino-3-(4-hydroxyphenyl)-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]propanamide
CID 59430137
N-[2-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-2-oxoethyl]butanamide
CID 59430200
[1-[5-[3-(3,4-dimethoxy-5-methylphenyl)-1,2-oxazol-4-yl]-2-methoxyanilino]-3-methyl-1-oxopentan-2-yl]azanium
CID 58178347
1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]ethanone
CID 59430178
CID 87134307
CID 87134307

Frequently Asked Questions

What is the IUPAC name of [1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride?
The IUPAC name of [1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride (CID 87103618) is [1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride.
What is the SMILES notation for [1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride?
The canonical SMILES for [1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride is COc1ccc(-c2n[nH]nc2-c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C([NH3+])C(C)C.[Cl-].
What is the InChIKey of [1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride?
The InChIKey is WEBZWTZWCJNYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5.ClH/c1-12(2)19(24)23(29)25-15-9-13(7-8-16(15)30-3)20-21(27-28-26-20)14-10-17(31-4)22(33-6)18(11-14)32-5;/h7-12,19H,24H2,1-6H3,(H,25,29)(H,26,27,28);1H.
What are the key properties of [1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride?
[1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride has a molecular weight of 491.98 g/mol, XLogP of -0.62, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]anilino]-3-methyl-1-oxobutan-2-yl]azanium chloride is sourced from PubChem (CID 87103618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).