5-chloro-7-(2,3-dihydro-1H-inden-5-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C14H11ClN4S — CID 102919304

IUPAC5-chloro-7-(2,3-dihydro-1H-inden-5-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1cc(Sc2ccc3c(c2)CCC3)n2ncnc2n1
InChIInChI=1S/C14H11ClN4S/c15-12-7-13(19-14(18-12)16-8-17-19)20-11-5-4-9-2-1-3-10(9)6-11/h4-8H,1-3H2
InChIKeySPRQZUUSSVLEOD-UHFFFAOYSA-N
MW302.79 g/mol
LogP3.42
Rot. Bonds2

About 5-chloro-7-(2,3-dihydro-1H-inden-5-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine

5-chloro-7-(2,3-dihydro-1H-inden-5-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 102919304) has the molecular formula C14H11ClN4S and a molecular weight of 302.79 g/mol. Its IUPAC name is 5-chloro-7-(2,3-dihydro-1H-inden-5-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-chloro-7-(2,3-dihydro-1H-inden-5-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID102919304
Molecular FormulaC14H11ClN4S
Molecular Weight302.79 g/mol
Exact Mass302.04
IUPAC Name5-chloro-7-(2,3-dihydro-1H-inden-5-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1cc(Sc2ccc3c(c2)CCC3)n2ncnc2n1
InChIInChI=1S/C14H11ClN4S/c15-12-7-13(19-14(18-12)16-8-17-19)20-11-5-4-9-2-1-3-10(9)6-11/h4-8H,1-3H2
InChIKeySPRQZUUSSVLEOD-UHFFFAOYSA-N
XLogP3.42
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(2,3-dihydro-1H-inden-5-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-chloro-7-(2,3-dihydro-1H-inden-5-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 102919304) is 5-chloro-7-(2,3-dihydro-1H-inden-5-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-chloro-7-(2,3-dihydro-1H-inden-5-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-chloro-7-(2,3-dihydro-1H-inden-5-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine is Clc1cc(Sc2ccc3c(c2)CCC3)n2ncnc2n1.
What is the InChIKey of 5-chloro-7-(2,3-dihydro-1H-inden-5-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is SPRQZUUSSVLEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4S/c15-12-7-13(19-14(18-12)16-8-17-19)20-11-5-4-9-2-1-3-10(9)6-11/h4-8H,1-3H2.
What are the key properties of 5-chloro-7-(2,3-dihydro-1H-inden-5-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
5-chloro-7-(2,3-dihydro-1H-inden-5-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 302.79 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(2,3-dihydro-1H-inden-5-ylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 102919304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).