N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

C23H23ClN6O — CID 58110101

IUPACN-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCOc1cc(Nc2nc3n(n2)CCCCC3c2ccccc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C23H23ClN6O/c1-31-20-13-17(10-11-19(20)29-14-21(24)25-15-29)26-23-27-22-18(16-7-3-2-4-8-16)9-5-6-12-30(22)28-23/h2-4,7-8,10-11,13-15,18H,5-6,9,12H2,1H3,(H,26,28)
InChIKeyPTLMMBYWDTZNTQ-UHFFFAOYSA-N
MW434.93 g/mol
LogP5.19
Rot. Bonds5

About N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 58110101) has the molecular formula C23H23ClN6O and a molecular weight of 434.93 g/mol. Its IUPAC name is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

Compound NameN-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
PubChem CID58110101
Molecular FormulaC23H23ClN6O
Molecular Weight434.93 g/mol
Exact Mass434.16
IUPAC NameN-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCOc1cc(Nc2nc3n(n2)CCCCC3c2ccccc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C23H23ClN6O/c1-31-20-13-17(10-11-19(20)29-14-21(24)25-15-29)26-23-27-22-18(16-7-3-2-4-8-16)9-5-6-12-30(22)28-23/h2-4,7-8,10-11,13-15,18H,5-6,9,12H2,1H3,(H,26,28)
InChIKeyPTLMMBYWDTZNTQ-UHFFFAOYSA-N
XLogP5.19
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.93
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine with MolForge

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Related Compounds

N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 58110127
(9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 46864536
(9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 66860735
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid
CID 46864764
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-imidazol-1-ylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid
CID 66859197
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-[4-(1,2,4-triazol-1-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid
CID 66858381
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 87181603
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-7-N,7-N-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-2,7-diamine
CID 58110141
(7R)-4-(azetidin-1-yl)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine;(7S)-4-(azetidin-1-yl)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
CID 157379429
2-(4-chloroimidazol-1-yl)-5-[[8-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzonitrile
CID 46864631
(6S,7R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol;2,2,2-trifluoroacetic acid
CID 162315184
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 134415348

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The IUPAC name of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 58110101) is N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.
What is the SMILES notation for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The canonical SMILES for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is COc1cc(Nc2nc3n(n2)CCCCC3c2ccccc2)ccc1-n1cnc(Cl)c1.
What is the InChIKey of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The InChIKey is PTLMMBYWDTZNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O/c1-31-20-13-17(10-11-19(20)29-14-21(24)25-15-29)26-23-27-22-18(16-7-3-2-4-8-16)9-5-6-12-30(22)28-23/h2-4,7-8,10-11,13-15,18H,5-6,9,12H2,1H3,(H,26,28).
What are the key properties of N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 434.93 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 58110101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).