4-[(3,5-difluorophenyl)methyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazole

C19H17F2N5O — CID 138620949

IUPAC4-[(3,5-difluorophenyl)methyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazole
SMILESCOc1cc(N2CN(Cc3cc(F)cc(F)c3)C=N2)ccc1-c1cn[nH]c1
InChIInChI=1S/C19H17F2N5O/c1-27-19-7-17(2-3-18(19)14-8-22-23-9-14)26-12-25(11-24-26)10-13-4-15(20)6-16(21)5-13/h2-9,11H,10,12H2,1H3,(H,22,23)
InChIKeyMPVOHXLPGZKXSR-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.59
Rot. Bonds5

About 4-[(3,5-difluorophenyl)methyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazole

4-[(3,5-difluorophenyl)methyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazole (PubChem CID 138620949) has the molecular formula C19H17F2N5O and a molecular weight of 369.38 g/mol. Its IUPAC name is 4-[(3,5-difluorophenyl)methyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-[(3,5-difluorophenyl)methyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazole
PubChem CID138620949
Molecular FormulaC19H17F2N5O
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Name4-[(3,5-difluorophenyl)methyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazole
SMILESCOc1cc(N2CN(Cc3cc(F)cc(F)c3)C=N2)ccc1-c1cn[nH]c1
InChIInChI=1S/C19H17F2N5O/c1-27-19-7-17(2-3-18(19)14-8-22-23-9-14)26-12-25(11-24-26)10-13-4-15(20)6-16(21)5-13/h2-9,11H,10,12H2,1H3,(H,22,23)
InChIKeyMPVOHXLPGZKXSR-UHFFFAOYSA-N
XLogP3.59
TPSA56.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-fluoro-5-methoxyphenyl)methyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazole
CID 138620914
4-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2-(1-phenylethyl)-3H-1,2,4-triazole
CID 138620924
4-(2-methoxy-4-methylphenyl)-1H-pyrazole
CID 137381850
1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one
CID 158702947
3-(4-fluoro-2-methylanilino)-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one
CID 138567307
1,3-diamino-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
CID 138656049
3-[(3-chlorophenyl)methyl]-1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one
CID 118238909
1-[3-ethyl-4-(1H-pyrazol-4-yl)phenyl]-3-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 161203994
4-[(3-fluoro-5-methoxyphenyl)methyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one
CID 139532433
1-[3-(difluoromethyl)-4-(1H-pyrazol-4-yl)phenyl]-3-[(4-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 157443084
2-[[4-[(3-fluoro-5-methoxyphenyl)methyl]-2-[4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazol-5-yl]methylamino]propan-1-ol
CID 138620937
N-[(3,4-difluorophenyl)methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 85470509

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluorophenyl)methyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazole?
The IUPAC name of 4-[(3,5-difluorophenyl)methyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazole (CID 138620949) is 4-[(3,5-difluorophenyl)methyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazole.
What is the SMILES notation for 4-[(3,5-difluorophenyl)methyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazole?
The canonical SMILES for 4-[(3,5-difluorophenyl)methyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazole is COc1cc(N2CN(Cc3cc(F)cc(F)c3)C=N2)ccc1-c1cn[nH]c1.
What is the InChIKey of 4-[(3,5-difluorophenyl)methyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazole?
The InChIKey is MPVOHXLPGZKXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O/c1-27-19-7-17(2-3-18(19)14-8-22-23-9-14)26-12-25(11-24-26)10-13-4-15(20)6-16(21)5-13/h2-9,11H,10,12H2,1H3,(H,22,23).
What are the key properties of 4-[(3,5-difluorophenyl)methyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazole?
4-[(3,5-difluorophenyl)methyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazole has a molecular weight of 369.38 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluorophenyl)methyl]-2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3H-1,2,4-triazole is sourced from PubChem (CID 138620949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).