(2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanenitrile

C10H6ClF3N4S — CID 40813382

IUPAC(2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanenitrile
SMILESC[C@H](C#N)Sc1nnc2c(Cl)cc(C(F)(F)F)cn12
InChIInChI=1S/C10H6ClF3N4S/c1-5(3-15)19-9-17-16-8-7(11)2-6(4-18(8)9)10(12,13)14/h2,4-5H,1H3/t5-/m1/s1
InChIKeyBNXYHQGQUXSCRR-RXMQYKEDSA-N
MW306.70 g/mol
LogP3.41
Rot. Bonds2

About (2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanenitrile

(2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanenitrile (PubChem CID 40813382) has the molecular formula C10H6ClF3N4S and a molecular weight of 306.70 g/mol. Its IUPAC name is (2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name(2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanenitrile
PubChem CID40813382
Molecular FormulaC10H6ClF3N4S
Molecular Weight306.70 g/mol
Exact Mass306.00
IUPAC Name(2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanenitrile
SMILESC[C@H](C#N)Sc1nnc2c(Cl)cc(C(F)(F)F)cn12
InChIInChI=1S/C10H6ClF3N4S/c1-5(3-15)19-9-17-16-8-7(11)2-6(4-18(8)9)10(12,13)14/h2,4-5H,1H3/t5-/m1/s1
InChIKeyBNXYHQGQUXSCRR-RXMQYKEDSA-N
XLogP3.41
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.70
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanenitrile?
The IUPAC name of (2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanenitrile (CID 40813382) is (2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for (2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for (2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanenitrile is C[C@H](C#N)Sc1nnc2c(Cl)cc(C(F)(F)F)cn12.
What is the InChIKey of (2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanenitrile?
The InChIKey is BNXYHQGQUXSCRR-RXMQYKEDSA-N. The full InChI is InChI=1S/C10H6ClF3N4S/c1-5(3-15)19-9-17-16-8-7(11)2-6(4-18(8)9)10(12,13)14/h2,4-5H,1H3/t5-/m1/s1.
What are the key properties of (2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanenitrile?
(2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanenitrile has a molecular weight of 306.70 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 40813382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).