5-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine

C20H21FN6O — CID 90346636

IUPAC5-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine
SMILESCOc1cc(Nc2nc(C3=CC=C(F)CC3)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H21FN6O/c1-13-11-27(12-22-13)17-9-8-16(10-18(17)28-3)23-20-24-19(26(2)25-20)14-4-6-15(21)7-5-14/h4,6,8-12H,5,7H2,1-3H3,(H,23,25)
InChIKeyRLPICRHFHHBVOW-UHFFFAOYSA-N
MW380.43 g/mol
LogP4.09
Rot. Bonds5

About 5-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine

5-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine (PubChem CID 90346636) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is 5-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine
PubChem CID90346636
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name5-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine
SMILESCOc1cc(Nc2nc(C3=CC=C(F)CC3)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H21FN6O/c1-13-11-27(12-22-13)17-9-8-16(10-18(17)28-3)23-20-24-19(26(2)25-20)14-4-6-15(21)7-5-14/h4,6,8-12H,5,7H2,1-3H3,(H,23,25)
InChIKeyRLPICRHFHHBVOW-UHFFFAOYSA-N
XLogP4.09
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,6-dichloro-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3,5-triazin-2-amine
CID 87317448
3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 67334334
8-(3,4-difluorophenyl)-6-fluoro-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 53339677
7-(3,5-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118238186
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
8-(4-fluoro-2-methylphenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 53339454
6-cyclopropyl-8-(3,4-difluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 53340703
8-(4-fluoropiperidin-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 53340581
4-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
CID 59333801
5-N-(cyclopropylmethyl)-3-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(2-methylpropyl)-1,2,4-triazole-3,5-diamine
CID 86344122
6-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-N-methyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 178075717
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

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine (CID 90346636) is 5-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine is COc1cc(Nc2nc(C3=CC=C(F)CC3)n(C)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 5-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine?
The InChIKey is RLPICRHFHHBVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-13-11-27(12-22-13)17-9-8-16(10-18(17)28-3)23-20-24-19(26(2)25-20)14-4-6-15(21)7-5-14/h4,6,8-12H,5,7H2,1-3H3,(H,23,25).
What are the key properties of 5-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine?
5-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine has a molecular weight of 380.43 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorocyclohexa-1,3-dien-1-yl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 90346636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).