2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C11H13F3N6O2S2 — CID 18708566

IUPAC2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCN(C)CCCn1nnnc1Sc1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C11H13F3N6O2S2/c1-19(2)4-3-5-20-9(16-17-18-20)24-10-15-7(11(12,13)14)6(23-10)8(21)22/h3-5H2,1-2H3,(H,21,22)
InChIKeyRLJYRBUTLXHXAY-UHFFFAOYSA-N
MW382.39 g/mol
LogP1.95
Rot. Bonds7

About 2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 18708566) has the molecular formula C11H13F3N6O2S2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID18708566
Molecular FormulaC11H13F3N6O2S2
Molecular Weight382.39 g/mol
Exact Mass382.05
IUPAC Name2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCN(C)CCCn1nnnc1Sc1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C11H13F3N6O2S2/c1-19(2)4-3-5-20-9(16-17-18-20)24-10-15-7(11(12,13)14)6(23-10)8(21)22/h3-5H2,1-2H3,(H,21,22)
InChIKeyRLJYRBUTLXHXAY-UHFFFAOYSA-N
XLogP1.95
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 18708566) is 2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is CN(C)CCCn1nnnc1Sc1nc(C(F)(F)F)c(C(=O)O)s1.
What is the InChIKey of 2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is RLJYRBUTLXHXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N6O2S2/c1-19(2)4-3-5-20-9(16-17-18-20)24-10-15-7(11(12,13)14)6(23-10)8(21)22/h3-5H2,1-2H3,(H,21,22).
What are the key properties of 2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 382.39 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18708566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).