7-(aminomethyl)-3-(4-propan-2-yloxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C14H15N5O2S — CID 82554854

IUPAC7-(aminomethyl)-3-(4-propan-2-yloxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)Oc1ccc(-c2nnc3sc(CN)nn3c2=O)cc1
InChIInChI=1S/C14H15N5O2S/c1-8(2)21-10-5-3-9(4-6-10)12-13(20)19-14(17-16-12)22-11(7-15)18-19/h3-6,8H,7,15H2,1-2H3
InChIKeyYXTLIIAJAKEYEF-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.46
Rot. Bonds4

About 7-(aminomethyl)-3-(4-propan-2-yloxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

7-(aminomethyl)-3-(4-propan-2-yloxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554854) has the molecular formula C14H15N5O2S and a molecular weight of 317.37 g/mol. Its IUPAC name is 7-(aminomethyl)-3-(4-propan-2-yloxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-(aminomethyl)-3-(4-propan-2-yloxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554854
Molecular FormulaC14H15N5O2S
Molecular Weight317.37 g/mol
Exact Mass317.09
IUPAC Name7-(aminomethyl)-3-(4-propan-2-yloxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCC(C)Oc1ccc(-c2nnc3sc(CN)nn3c2=O)cc1
InChIInChI=1S/C14H15N5O2S/c1-8(2)21-10-5-3-9(4-6-10)12-13(20)19-14(17-16-12)22-11(7-15)18-19/h3-6,8H,7,15H2,1-2H3
InChIKeyYXTLIIAJAKEYEF-UHFFFAOYSA-N
XLogP1.46
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-(3-aminopropyl)-3-(4-methoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554843
7-[(4-methylphenoxy)methyl]-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 11840669
7-methylsulfanyl-3-(4-propoxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554696
[2,3-dimethyl-6-(4-propan-2-yloxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methanamine
CID 39197050
(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanamine
CID 28812162
7-(4-methylphenyl)-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 11840667
[3-(4-propan-2-yloxyphenyl)pyrazin-2-yl]methanamine
CID 82478088
7-(2-aminoethyl)-3-(2-aminophenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554897
1-methyl-3-(4-propan-2-yloxyphenyl)pyrazole-4-carboxylic acid
CID 43324425
3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-(4-propan-2-yloxyphenyl)propanamide
CID 110385926
[2-(4-propan-2-yloxyphenyl)-3-pyridinyl]methanamine
CID 117001852
7-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 51463304

Frequently Asked Questions

What is the IUPAC name of 7-(aminomethyl)-3-(4-propan-2-yloxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-(aminomethyl)-3-(4-propan-2-yloxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554854) is 7-(aminomethyl)-3-(4-propan-2-yloxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-(aminomethyl)-3-(4-propan-2-yloxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-(aminomethyl)-3-(4-propan-2-yloxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CC(C)Oc1ccc(-c2nnc3sc(CN)nn3c2=O)cc1.
What is the InChIKey of 7-(aminomethyl)-3-(4-propan-2-yloxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is YXTLIIAJAKEYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S/c1-8(2)21-10-5-3-9(4-6-10)12-13(20)19-14(17-16-12)22-11(7-15)18-19/h3-6,8H,7,15H2,1-2H3.
What are the key properties of 7-(aminomethyl)-3-(4-propan-2-yloxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-(aminomethyl)-3-(4-propan-2-yloxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 317.37 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(aminomethyl)-3-(4-propan-2-yloxyphenyl)-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).