N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(1-phenylethyl)-1,2,4-triazol-3-amine

C21H22N6O — CID 46214071

IUPACN-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(1-phenylethyl)-1,2,4-triazol-3-amine
SMILESCOc1cc(Nc2ncn(C(C)c3ccccc3)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H22N6O/c1-15-12-26(13-22-15)19-10-9-18(11-20(19)28-3)24-21-23-14-27(25-21)16(2)17-7-5-4-6-8-17/h4-14,16H,1-3H3,(H,24,25)
InChIKeyNBYZQTDUKQAACR-UHFFFAOYSA-N
MW374.45 g/mol
LogP4.13
Rot. Bonds6

About N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(1-phenylethyl)-1,2,4-triazol-3-amine

N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(1-phenylethyl)-1,2,4-triazol-3-amine (PubChem CID 46214071) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(1-phenylethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(1-phenylethyl)-1,2,4-triazol-3-amine
PubChem CID46214071
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC NameN-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(1-phenylethyl)-1,2,4-triazol-3-amine
SMILESCOc1cc(Nc2ncn(C(C)c3ccccc3)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H22N6O/c1-15-12-26(13-22-15)19-10-9-18(11-20(19)28-3)24-21-23-14-27(25-21)16(2)17-7-5-4-6-8-17/h4-14,16H,1-3H3,(H,24,25)
InChIKeyNBYZQTDUKQAACR-UHFFFAOYSA-N
XLogP4.13
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4,6-dichloro-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3,5-triazin-2-amine
CID 87317448
2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-phenylpyrimidin-4-yl]-2-phenylacetic acid
CID 68630360
1-[(4-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine
CID 46214068
3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 67334334
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-phenylpurin-2-amine
CID 178075687
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
CID 70271003
2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 118717945
5-chloro-1-[(1S)-1-(4-iodophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
CID 70269836
6-chloro-2-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
CID 70271213
3-benzyl-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2H-pyrazolo[4,3-c]pyridin-6-amine
CID 178075751
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-(3-phenylphenyl)imidazo[1,2-a]pyridin-8-amine
CID 67416890
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 177241909

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(1-phenylethyl)-1,2,4-triazol-3-amine?
The IUPAC name of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(1-phenylethyl)-1,2,4-triazol-3-amine (CID 46214071) is N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(1-phenylethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(1-phenylethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(1-phenylethyl)-1,2,4-triazol-3-amine is COc1cc(Nc2ncn(C(C)c3ccccc3)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(1-phenylethyl)-1,2,4-triazol-3-amine?
The InChIKey is NBYZQTDUKQAACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-15-12-26(13-22-15)19-10-9-18(11-20(19)28-3)24-21-23-14-27(25-21)16(2)17-7-5-4-6-8-17/h4-14,16H,1-3H3,(H,24,25).
What are the key properties of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(1-phenylethyl)-1,2,4-triazol-3-amine?
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(1-phenylethyl)-1,2,4-triazol-3-amine has a molecular weight of 374.45 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(1-phenylethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 46214071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).