4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzonitrile

C14H15FN4OS2 — CID 22955933

IUPAC4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1cc(-n2c(=S)n(C)n(C)c2=S)c(F)cc1C#N
InChIInChI=1S/C14H15FN4OS2/c1-8(2)20-12-6-11(10(15)5-9(12)7-16)19-13(21)17(3)18(4)14(19)22/h5-6,8H,1-4H3
InChIKeyCRMIMIQLISEZHW-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.41
Rot. Bonds3

About 4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzonitrile

4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzonitrile (PubChem CID 22955933) has the molecular formula C14H15FN4OS2 and a molecular weight of 338.43 g/mol. Its IUPAC name is 4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzonitrile
PubChem CID22955933
Molecular FormulaC14H15FN4OS2
Molecular Weight338.43 g/mol
Exact Mass338.07
IUPAC Name4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1cc(-n2c(=S)n(C)n(C)c2=S)c(F)cc1C#N
InChIInChI=1S/C14H15FN4OS2/c1-8(2)20-12-6-11(10(15)5-9(12)7-16)19-13(21)17(3)18(4)14(19)22/h5-6,8H,1-4H3
InChIKeyCRMIMIQLISEZHW-UHFFFAOYSA-N
XLogP3.41
TPSA47.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-But-3-yn-2-yloxy-5-fluoro-4-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile
CID 11808805
3-(4-Cyano-2-fluoro-5-propan-2-yloxyphenyl)-1-methyl-1-(methylamino)thiourea
CID 22713121
4-[(3,4-Dimethyl-5-sulfanylidene-1,3,4-thiadiazolidin-2-ylidene)amino]-5-fluoro-2-propan-2-yloxybenzonitrile
CID 22713126
4-[1,2-Dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzenecarbothioamide
CID 22955932
N-(4-cyano-2-fluoro-5-propan-2-yloxyphenyl)diazinane-1-carbothioamide
CID 54496619
4-(1,2-Dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-5-fluoro-2-(4-methoxyphenoxy)benzonitrile
CID 57163507
2-But-3-yn-2-yloxy-4-(3-chloro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluorobenzonitrile
CID 59069005
5-fluoro-4-(1-oxo-3-sulfanylidene-7,8-dihydro-5H-[1,2,4]triazolo[1,2-c][1,3,4]oxadiazin-2-yl)-2-prop-2-ynoxybenzonitrile
CID 88033853
2-But-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]benzonitrile
CID 139942808
5-Fluoro-4-[1-methyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-2-propan-2-yloxybenzonitrile
CID 141845360
5-Fluoro-4-[1-methyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-2-propan-2-yloxybenzenecarbothioamide
CID 141845370
4-(2,4-Dimethyl-3-oxo-5-sulfanylidene-1,2,4-triazolidin-1-yl)-2-ethoxy-5-fluorobenzonitrile
CID 141873095

Frequently Asked Questions

What is the IUPAC name of 4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzonitrile?
The IUPAC name of 4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzonitrile (CID 22955933) is 4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzonitrile is CC(C)Oc1cc(-n2c(=S)n(C)n(C)c2=S)c(F)cc1C#N.
What is the InChIKey of 4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzonitrile?
The InChIKey is CRMIMIQLISEZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4OS2/c1-8(2)20-12-6-11(10(15)5-9(12)7-16)19-13(21)17(3)18(4)14(19)22/h5-6,8H,1-4H3.
What are the key properties of 4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzonitrile?
4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzonitrile has a molecular weight of 338.43 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2-dimethyl-3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]-5-fluoro-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 22955933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).