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

C20H19ClN6O — CID 46214068

IUPAC1-[(4-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine
SMILESCOc1cc(Nc2ncn(Cc3ccc(Cl)cc3)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H19ClN6O/c1-14-10-26(12-22-14)18-8-7-17(9-19(18)28-2)24-20-23-13-27(25-20)11-15-3-5-16(21)6-4-15/h3-10,12-13H,11H2,1-2H3,(H,24,25)
InChIKeyRKSRRQPNQXLAHA-UHFFFAOYSA-N
MW394.87 g/mol
LogP4.23
Rot. Bonds6

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

1-[(4-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine (PubChem CID 46214068) has the molecular formula C20H19ClN6O and a molecular weight of 394.87 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine
PubChem CID46214068
Molecular FormulaC20H19ClN6O
Molecular Weight394.87 g/mol
Exact Mass394.13
IUPAC Name1-[(4-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine
SMILESCOc1cc(Nc2ncn(Cc3ccc(Cl)cc3)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H19ClN6O/c1-14-10-26(12-22-14)18-8-7-17(9-19(18)28-2)24-20-23-13-27(25-20)11-15-3-5-16(21)6-4-15/h3-10,12-13H,11H2,1-2H3,(H,24,25)
InChIKeyRKSRRQPNQXLAHA-UHFFFAOYSA-N
XLogP4.23
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.87
LogP ≤ 54.23
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
methyl 4-[(4-chlorophenyl)methyl]-6-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,3,5-triazine-2-carboxylate
CID 59278681
4-(4-chlorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 86624674
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(1-phenylethyl)-1,2,4-triazol-3-amine
CID 46214071
3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 67334334
2-[(4-chlorophenyl)methyl]-4-methoxy-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1,3,5-triazine
CID 161459860
2-[8-(4-chlorophenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]propan-2-ol
CID 53340234
[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanamine
CID 68592145
4-bromo-2-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
CID 70269858
5-[[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile
CID 46216250
5-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-amine
CID 25106370
N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-methylphenyl)methanesulfonamide
CID 67702026

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine (CID 46214068) is 1-[(4-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine is COc1cc(Nc2ncn(Cc3ccc(Cl)cc3)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine?
The InChIKey is RKSRRQPNQXLAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O/c1-14-10-26(12-22-14)18-8-7-17(9-19(18)28-2)24-20-23-13-27(25-20)11-15-3-5-16(21)6-4-15/h3-10,12-13H,11H2,1-2H3,(H,24,25).
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine?
1-[(4-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine has a molecular weight of 394.87 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 46214068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).