N,N-dimethyl-4-[3-(2,4,5-trimethoxyphenyl)triazol-4-yl]aniline

C19H22N4O3 — CID 59430271

IUPACN,N-dimethyl-4-[3-(2,4,5-trimethoxyphenyl)triazol-4-yl]aniline
SMILESCOc1cc(OC)c(-n2nncc2-c2ccc(N(C)C)cc2)cc1OC
InChIInChI=1S/C19H22N4O3/c1-22(2)14-8-6-13(7-9-14)16-12-20-21-23(16)15-10-18(25-4)19(26-5)11-17(15)24-3/h6-12H,1-5H3
InChIKeyOWGAZDZFSHDQSN-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.03
Rot. Bonds6

About N,N-dimethyl-4-[3-(2,4,5-trimethoxyphenyl)triazol-4-yl]aniline

N,N-dimethyl-4-[3-(2,4,5-trimethoxyphenyl)triazol-4-yl]aniline (PubChem CID 59430271) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is N,N-dimethyl-4-[3-(2,4,5-trimethoxyphenyl)triazol-4-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[3-(2,4,5-trimethoxyphenyl)triazol-4-yl]aniline
PubChem CID59430271
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC NameN,N-dimethyl-4-[3-(2,4,5-trimethoxyphenyl)triazol-4-yl]aniline
SMILESCOc1cc(OC)c(-n2nncc2-c2ccc(N(C)C)cc2)cc1OC
InChIInChI=1S/C19H22N4O3/c1-22(2)14-8-6-13(7-9-14)16-12-20-21-23(16)15-10-18(25-4)19(26-5)11-17(15)24-3/h6-12H,1-5H3
InChIKeyOWGAZDZFSHDQSN-UHFFFAOYSA-N
XLogP3.03
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[3-(2,4,5-trimethoxyphenyl)triazol-4-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[3-(2,4,5-trimethoxyphenyl)triazol-4-yl]aniline (CID 59430271) is N,N-dimethyl-4-[3-(2,4,5-trimethoxyphenyl)triazol-4-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[3-(2,4,5-trimethoxyphenyl)triazol-4-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[3-(2,4,5-trimethoxyphenyl)triazol-4-yl]aniline is COc1cc(OC)c(-n2nncc2-c2ccc(N(C)C)cc2)cc1OC.
What is the InChIKey of N,N-dimethyl-4-[3-(2,4,5-trimethoxyphenyl)triazol-4-yl]aniline?
The InChIKey is OWGAZDZFSHDQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-22(2)14-8-6-13(7-9-14)16-12-20-21-23(16)15-10-18(25-4)19(26-5)11-17(15)24-3/h6-12H,1-5H3.
What are the key properties of N,N-dimethyl-4-[3-(2,4,5-trimethoxyphenyl)triazol-4-yl]aniline?
N,N-dimethyl-4-[3-(2,4,5-trimethoxyphenyl)triazol-4-yl]aniline has a molecular weight of 354.41 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[3-(2,4,5-trimethoxyphenyl)triazol-4-yl]aniline is sourced from PubChem (CID 59430271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).