5-[3-(4-iodophenyl)-4-oxo-6,7-dihydrotriazolo[4,5-c]pyridin-5-yl]-2-methylbenzonitrile

C19H14IN5O — CID 23398316

IUPAC5-[3-(4-iodophenyl)-4-oxo-6,7-dihydrotriazolo[4,5-c]pyridin-5-yl]-2-methylbenzonitrile
SMILESCc1ccc(N2CCc3nnn(-c4ccc(I)cc4)c3C2=O)cc1C#N
InChIInChI=1S/C19H14IN5O/c1-12-2-5-16(10-13(12)11-21)24-9-8-17-18(19(24)26)25(23-22-17)15-6-3-14(20)4-7-15/h2-7,10H,8-9H2,1H3
InChIKeyOKHDLWKHTBSRIW-UHFFFAOYSA-N
MW455.26 g/mol
LogP3.25
Rot. Bonds2

About 5-[3-(4-iodophenyl)-4-oxo-6,7-dihydrotriazolo[4,5-c]pyridin-5-yl]-2-methylbenzonitrile

5-[3-(4-iodophenyl)-4-oxo-6,7-dihydrotriazolo[4,5-c]pyridin-5-yl]-2-methylbenzonitrile (PubChem CID 23398316) has the molecular formula C19H14IN5O and a molecular weight of 455.26 g/mol. Its IUPAC name is 5-[3-(4-iodophenyl)-4-oxo-6,7-dihydrotriazolo[4,5-c]pyridin-5-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name5-[3-(4-iodophenyl)-4-oxo-6,7-dihydrotriazolo[4,5-c]pyridin-5-yl]-2-methylbenzonitrile
PubChem CID23398316
Molecular FormulaC19H14IN5O
Molecular Weight455.26 g/mol
Exact Mass455.02
IUPAC Name5-[3-(4-iodophenyl)-4-oxo-6,7-dihydrotriazolo[4,5-c]pyridin-5-yl]-2-methylbenzonitrile
SMILESCc1ccc(N2CCc3nnn(-c4ccc(I)cc4)c3C2=O)cc1C#N
InChIInChI=1S/C19H14IN5O/c1-12-2-5-16(10-13(12)11-21)24-9-8-17-18(19(24)26)25(23-22-17)15-6-3-14(20)4-7-15/h2-7,10H,8-9H2,1H3
InChIKeyOKHDLWKHTBSRIW-UHFFFAOYSA-N
XLogP3.25
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.26
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-6-(4-iodophenyl)-3-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 20816139
3-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile
CID 22240469
6-(4-iodophenyl)-7-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 59016559
1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717734
1-(3-cyano-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714406
5-[4-[1-[[di(propan-2-yl)amino]methyl]cyclopropyl]phenyl]-3-(4-methoxyphenyl)-6,7-dihydrotriazolo[4,5-c]pyridin-4-one
CID 10457577
2-methyl-5-piperazin-1-ylbenzonitrile
CID 84670211
[1-(3-cyano-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676002
2-methyl-4-(4-oxopiperidin-1-yl)benzonitrile
CID 79019443
2-fluoro-5-[6-[4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;2-fluoro-5-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;(2-formylphenyl)boronic acid
CID 159437846
3-(2-hydroxypropan-2-yl)-6-(4-iodophenyl)-1-(4-methoxyphenyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 59016561
4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
CID 168699726

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-iodophenyl)-4-oxo-6,7-dihydrotriazolo[4,5-c]pyridin-5-yl]-2-methylbenzonitrile?
The IUPAC name of 5-[3-(4-iodophenyl)-4-oxo-6,7-dihydrotriazolo[4,5-c]pyridin-5-yl]-2-methylbenzonitrile (CID 23398316) is 5-[3-(4-iodophenyl)-4-oxo-6,7-dihydrotriazolo[4,5-c]pyridin-5-yl]-2-methylbenzonitrile.
What is the SMILES notation for 5-[3-(4-iodophenyl)-4-oxo-6,7-dihydrotriazolo[4,5-c]pyridin-5-yl]-2-methylbenzonitrile?
The canonical SMILES for 5-[3-(4-iodophenyl)-4-oxo-6,7-dihydrotriazolo[4,5-c]pyridin-5-yl]-2-methylbenzonitrile is Cc1ccc(N2CCc3nnn(-c4ccc(I)cc4)c3C2=O)cc1C#N.
What is the InChIKey of 5-[3-(4-iodophenyl)-4-oxo-6,7-dihydrotriazolo[4,5-c]pyridin-5-yl]-2-methylbenzonitrile?
The InChIKey is OKHDLWKHTBSRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14IN5O/c1-12-2-5-16(10-13(12)11-21)24-9-8-17-18(19(24)26)25(23-22-17)15-6-3-14(20)4-7-15/h2-7,10H,8-9H2,1H3.
What are the key properties of 5-[3-(4-iodophenyl)-4-oxo-6,7-dihydrotriazolo[4,5-c]pyridin-5-yl]-2-methylbenzonitrile?
5-[3-(4-iodophenyl)-4-oxo-6,7-dihydrotriazolo[4,5-c]pyridin-5-yl]-2-methylbenzonitrile has a molecular weight of 455.26 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-iodophenyl)-4-oxo-6,7-dihydrotriazolo[4,5-c]pyridin-5-yl]-2-methylbenzonitrile is sourced from PubChem (CID 23398316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).