N-[[8-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylidene]methanethioamide

C17H15F2N5O2S — CID 146412505

IUPACN-[[8-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylidene]methanethioamide
SMILESCNc1c(/C=N/C=S)cc(-c2c(F)c(OC)cc(OC)c2F)c2ncnn12
InChIInChI=1S/C17H15F2N5O2S/c1-20-16-9(6-21-8-27)4-10(17-22-7-23-24(16)17)13-14(18)11(25-2)5-12(26-3)15(13)19/h4-8,20H,1-3H3/b21-6+
InChIKeyGNFCWFRQZWBHJW-AERZKKPOSA-N
MW391.40 g/mol
LogP3.11
Rot. Bonds6

About N-[[8-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylidene]methanethioamide

N-[[8-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylidene]methanethioamide (PubChem CID 146412505) has the molecular formula C17H15F2N5O2S and a molecular weight of 391.40 g/mol. Its IUPAC name is N-[[8-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylidene]methanethioamide.

Molecular Properties

Compound NameN-[[8-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylidene]methanethioamide
PubChem CID146412505
Molecular FormulaC17H15F2N5O2S
Molecular Weight391.40 g/mol
Exact Mass391.09
IUPAC NameN-[[8-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylidene]methanethioamide
SMILESCNc1c(/C=N/C=S)cc(-c2c(F)c(OC)cc(OC)c2F)c2ncnn12
InChIInChI=1S/C17H15F2N5O2S/c1-20-16-9(6-21-8-27)4-10(17-22-7-23-24(16)17)13-14(18)11(25-2)5-12(26-3)15(13)19/h4-8,20H,1-3H3/b21-6+
InChIKeyGNFCWFRQZWBHJW-AERZKKPOSA-N
XLogP3.11
TPSA73.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[8-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylidene]methanethioamide?
The IUPAC name of N-[[8-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylidene]methanethioamide (CID 146412505) is N-[[8-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylidene]methanethioamide.
What is the SMILES notation for N-[[8-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylidene]methanethioamide?
The canonical SMILES for N-[[8-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylidene]methanethioamide is CNc1c(/C=N/C=S)cc(-c2c(F)c(OC)cc(OC)c2F)c2ncnn12.
What is the InChIKey of N-[[8-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylidene]methanethioamide?
The InChIKey is GNFCWFRQZWBHJW-AERZKKPOSA-N. The full InChI is InChI=1S/C17H15F2N5O2S/c1-20-16-9(6-21-8-27)4-10(17-22-7-23-24(16)17)13-14(18)11(25-2)5-12(26-3)15(13)19/h4-8,20H,1-3H3/b21-6+.
What are the key properties of N-[[8-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylidene]methanethioamide?
N-[[8-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylidene]methanethioamide has a molecular weight of 391.40 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-(2,6-difluoro-3,5-dimethoxyphenyl)-5-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methylidene]methanethioamide is sourced from PubChem (CID 146412505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).