N,N-dimethyl-2-[4-[5-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]-1,2-dihydrotriazol-3-yl]phenoxy]ethanamine

C27H29N7O — CID 163948284

IUPACN,N-dimethyl-2-[4-[5-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]-1,2-dihydrotriazol-3-yl]phenoxy]ethanamine
SMILESCc1ccc(-n2cc(-c3ccc(C4=CN(c5ccc(OCCN(C)C)cc5)NN4)cc3)nn2)cc1
InChIInChI=1S/C27H29N7O/c1-20-4-10-23(11-5-20)33-18-26(28-30-33)21-6-8-22(9-7-21)27-19-34(31-29-27)24-12-14-25(15-13-24)35-17-16-32(2)3/h4-15,18-19,29,31H,16-17H2,1-3H3
InChIKeyPZFSNKZHTZKYGW-UHFFFAOYSA-N
MW467.58 g/mol
LogP4.01
Rot. Bonds8

About N,N-dimethyl-2-[4-[5-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]-1,2-dihydrotriazol-3-yl]phenoxy]ethanamine

N,N-dimethyl-2-[4-[5-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]-1,2-dihydrotriazol-3-yl]phenoxy]ethanamine (PubChem CID 163948284) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[5-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]-1,2-dihydrotriazol-3-yl]phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[5-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]-1,2-dihydrotriazol-3-yl]phenoxy]ethanamine
PubChem CID163948284
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC NameN,N-dimethyl-2-[4-[5-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]-1,2-dihydrotriazol-3-yl]phenoxy]ethanamine
SMILESCc1ccc(-n2cc(-c3ccc(C4=CN(c5ccc(OCCN(C)C)cc5)NN4)cc3)nn2)cc1
InChIInChI=1S/C27H29N7O/c1-20-4-10-23(11-5-20)33-18-26(28-30-33)21-6-8-22(9-7-21)27-19-34(31-29-27)24-12-14-25(15-13-24)35-17-16-32(2)3/h4-15,18-19,29,31H,16-17H2,1-3H3
InChIKeyPZFSNKZHTZKYGW-UHFFFAOYSA-N
XLogP4.01
TPSA70.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-methoxyphenyl)-1-(4-methylphenyl)triazole
CID 141476610
1-(4-chlorophenyl)-4-(4-methylphenyl)triazole
CID 134686857
[4-[1-(4-methylphenyl)triazol-4-yl]phenyl] sulfamate
CID 160971496
N,N-dimethyl-4-[1-(4-methylphenyl)triazol-4-yl]aniline;tris(N,N-dimethyl-4-[1-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]triazol-4-yl]aniline);4-[1-(3-iodo-4-propoxyphenyl)triazol-4-yl]-N,N-dimethylaniline;methane
CID 159055388
2-[1,4-bis(4-methylphenyl)pyrazol-3-yl]oxy-N,N-dimethylethanamine
CID 3046960
4-[1-(4-methylphenyl)triazol-4-yl]phenol
CID 160861488
4-[1-(4-methylphenyl)triazol-4-yl]benzonitrile
CID 134864603
2-[4-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-3-yl]oxy-N,N-dimethylethanamine
CID 3046956
1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methylpyridin-2-one
CID 71543108
4-[4-[4-(4-pentoxyphenyl)triazol-1-yl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 162651464
2,4,6-tris[1-(4-decoxyphenyl)triazol-4-yl]-1,3,5-triazine
CID 101498920
2-[4-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-3-pyridinyl]phenoxy]-N,N-dimethylethanamine
CID 11640057

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[5-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]-1,2-dihydrotriazol-3-yl]phenoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-[5-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]-1,2-dihydrotriazol-3-yl]phenoxy]ethanamine (CID 163948284) is N,N-dimethyl-2-[4-[5-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]-1,2-dihydrotriazol-3-yl]phenoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-[5-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]-1,2-dihydrotriazol-3-yl]phenoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-[5-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]-1,2-dihydrotriazol-3-yl]phenoxy]ethanamine is Cc1ccc(-n2cc(-c3ccc(C4=CN(c5ccc(OCCN(C)C)cc5)NN4)cc3)nn2)cc1.
What is the InChIKey of N,N-dimethyl-2-[4-[5-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]-1,2-dihydrotriazol-3-yl]phenoxy]ethanamine?
The InChIKey is PZFSNKZHTZKYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c1-20-4-10-23(11-5-20)33-18-26(28-30-33)21-6-8-22(9-7-21)27-19-34(31-29-27)24-12-14-25(15-13-24)35-17-16-32(2)3/h4-15,18-19,29,31H,16-17H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[4-[5-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]-1,2-dihydrotriazol-3-yl]phenoxy]ethanamine?
N,N-dimethyl-2-[4-[5-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]-1,2-dihydrotriazol-3-yl]phenoxy]ethanamine has a molecular weight of 467.58 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[5-[4-[1-(4-methylphenyl)triazol-4-yl]phenyl]-1,2-dihydrotriazol-3-yl]phenoxy]ethanamine is sourced from PubChem (CID 163948284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).