4-(3,4-difluorophenyl)-2-[[4-(4-methyltriazol-1-yl)phenyl]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine

C21H19F2N7 — CID 160847962

IUPAC4-(3,4-difluorophenyl)-2-[[4-(4-methyltriazol-1-yl)phenyl]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cn(-c2ccc(Cc3nc4n(n3)CCCN4c3ccc(F)c(F)c3)cc2)nn1
InChIInChI=1S/C21H19F2N7/c1-14-13-30(27-25-14)16-5-3-15(4-6-16)11-20-24-21-28(9-2-10-29(21)26-20)17-7-8-18(22)19(23)12-17/h3-8,12-13H,2,9-11H2,1H3
InChIKeySIWRPCZECOMYAM-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.58
Rot. Bonds4

About 4-(3,4-difluorophenyl)-2-[[4-(4-methyltriazol-1-yl)phenyl]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine

4-(3,4-difluorophenyl)-2-[[4-(4-methyltriazol-1-yl)phenyl]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 160847962) has the molecular formula C21H19F2N7 and a molecular weight of 407.43 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2-[[4-(4-methyltriazol-1-yl)phenyl]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-2-[[4-(4-methyltriazol-1-yl)phenyl]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID160847962
Molecular FormulaC21H19F2N7
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Name4-(3,4-difluorophenyl)-2-[[4-(4-methyltriazol-1-yl)phenyl]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cn(-c2ccc(Cc3nc4n(n3)CCCN4c3ccc(F)c(F)c3)cc2)nn1
InChIInChI=1S/C21H19F2N7/c1-14-13-30(27-25-14)16-5-3-15(4-6-16)11-20-24-21-28(9-2-10-29(21)26-20)17-7-8-18(22)19(23)12-17/h3-8,12-13H,2,9-11H2,1H3
InChIKeySIWRPCZECOMYAM-UHFFFAOYSA-N
XLogP3.58
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(3,4-difluorophenyl)-2-[[4-(4-methyltriazol-1-yl)phenyl]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

4-(3,4-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a][1,3]diazepine
CID 159119398
2-bromo-4-(3,4-difluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazole
CID 134400664
2-[[(1S,5R)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
CID 158335669
N-[4-(4-chloroimidazol-1-yl)-3-fluorophenyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 134415360
4-(3,4-difluorophenyl)-N-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 134415313
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
1-(3,4-difluorophenyl)triazole-4-carbaldehyde
CID 66215414
5-[(3,4-difluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-amine
CID 104605112
4-[2,6-difluoro-4-(4-methyltriazol-1-yl)phenyl]thiomorpholine
CID 20810166
ethane;1-(4-methoxyphenyl)-4-methyltriazole
CID 143999618
2-bromo-4-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
CID 174178744
N-[(1R,5S)-3-(2-chloro-4-pyridinyl)-3-azabicyclo[3.2.1]octan-8-yl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 146306631

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-2-[[4-(4-methyltriazol-1-yl)phenyl]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 4-(3,4-difluorophenyl)-2-[[4-(4-methyltriazol-1-yl)phenyl]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine (CID 160847962) is 4-(3,4-difluorophenyl)-2-[[4-(4-methyltriazol-1-yl)phenyl]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 4-(3,4-difluorophenyl)-2-[[4-(4-methyltriazol-1-yl)phenyl]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 4-(3,4-difluorophenyl)-2-[[4-(4-methyltriazol-1-yl)phenyl]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cn(-c2ccc(Cc3nc4n(n3)CCCN4c3ccc(F)c(F)c3)cc2)nn1.
What is the InChIKey of 4-(3,4-difluorophenyl)-2-[[4-(4-methyltriazol-1-yl)phenyl]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is SIWRPCZECOMYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7/c1-14-13-30(27-25-14)16-5-3-15(4-6-16)11-20-24-21-28(9-2-10-29(21)26-20)17-7-8-18(22)19(23)12-17/h3-8,12-13H,2,9-11H2,1H3.
What are the key properties of 4-(3,4-difluorophenyl)-2-[[4-(4-methyltriazol-1-yl)phenyl]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
4-(3,4-difluorophenyl)-2-[[4-(4-methyltriazol-1-yl)phenyl]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 407.43 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-2-[[4-(4-methyltriazol-1-yl)phenyl]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 160847962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).