5-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-6-fluoro-2-methyl-2H-chromene-8-carbonitrile

C14H10ClFN4O2 — CID 59069007

IUPAC5-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-6-fluoro-2-methyl-2H-chromene-8-carbonitrile
SMILESCC1C=Cc2c(c(C#N)cc(F)c2-n2nc(Cl)n(C)c2=O)O1
InChIInChI=1S/C14H10ClFN4O2/c1-7-3-4-9-11(20-14(21)19(2)13(15)18-20)10(16)5-8(6-17)12(9)22-7/h3-5,7H,1-2H3
InChIKeyDKFZAZHISDUPAZ-UHFFFAOYSA-N
MW320.71 g/mol
LogP2.03
Rot. Bonds1

About 5-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-6-fluoro-2-methyl-2H-chromene-8-carbonitrile

5-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-6-fluoro-2-methyl-2H-chromene-8-carbonitrile (PubChem CID 59069007) has the molecular formula C14H10ClFN4O2 and a molecular weight of 320.71 g/mol. Its IUPAC name is 5-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-6-fluoro-2-methyl-2H-chromene-8-carbonitrile.

Molecular Properties

Compound Name5-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-6-fluoro-2-methyl-2H-chromene-8-carbonitrile
PubChem CID59069007
Molecular FormulaC14H10ClFN4O2
Molecular Weight320.71 g/mol
Exact Mass320.05
IUPAC Name5-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-6-fluoro-2-methyl-2H-chromene-8-carbonitrile
SMILESCC1C=Cc2c(c(C#N)cc(F)c2-n2nc(Cl)n(C)c2=O)O1
InChIInChI=1S/C14H10ClFN4O2/c1-7-3-4-9-11(20-14(21)19(2)13(15)18-20)10(16)5-8(6-17)12(9)22-7/h3-5,7H,1-2H3
InChIKeyDKFZAZHISDUPAZ-UHFFFAOYSA-N
XLogP2.03
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.71
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-6-fluoro-2-methyl-2H-chromene-8-carbonitrile with MolForge

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Related Compounds

6-Chloro-2-(4-cyano-2-fluoro-5-methoxyphenyl)-1,2,4-triazolo[4,3-a]pyridin-3(2H)-one
CID 12040795
4-(6-Chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-ynoxybenzonitrile
CID 12040827
4-(6-Chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-enoxybenzonitrile
CID 12040828
6-fluoro-2-methyl-5-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2H-chromene-8-carbonitrile
CID 15509938
5-Fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzonitrile
CID 20713554
4-(3-Tert-butyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)-5-fluoro-2-prop-2-enoxybenzonitrile
CID 20798620
2-But-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
CID 20798654
4-[3-(Difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile
CID 21959979
5-Fluoro-2-methoxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
CID 22392649
2-But-3-yn-2-yloxy-4-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile
CID 59069005
4-[4-Amino-3-(dimethylamino)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile
CID 67803901
4-(6,8-Dichloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-ynoxybenzonitrile
CID 88034185

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-6-fluoro-2-methyl-2H-chromene-8-carbonitrile?
The IUPAC name of 5-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-6-fluoro-2-methyl-2H-chromene-8-carbonitrile (CID 59069007) is 5-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-6-fluoro-2-methyl-2H-chromene-8-carbonitrile.
What is the SMILES notation for 5-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-6-fluoro-2-methyl-2H-chromene-8-carbonitrile?
The canonical SMILES for 5-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-6-fluoro-2-methyl-2H-chromene-8-carbonitrile is CC1C=Cc2c(c(C#N)cc(F)c2-n2nc(Cl)n(C)c2=O)O1.
What is the InChIKey of 5-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-6-fluoro-2-methyl-2H-chromene-8-carbonitrile?
The InChIKey is DKFZAZHISDUPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN4O2/c1-7-3-4-9-11(20-14(21)19(2)13(15)18-20)10(16)5-8(6-17)12(9)22-7/h3-5,7H,1-2H3.
What are the key properties of 5-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-6-fluoro-2-methyl-2H-chromene-8-carbonitrile?
5-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-6-fluoro-2-methyl-2H-chromene-8-carbonitrile has a molecular weight of 320.71 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-6-fluoro-2-methyl-2H-chromene-8-carbonitrile is sourced from PubChem (CID 59069007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).