7-chloro-3-(thiophen-2-ylmethyl)triazolo[4,5-d]pyrimidine

C9H6ClN5S — CID 10800769

IUPAC7-chloro-3-(thiophen-2-ylmethyl)triazolo[4,5-d]pyrimidine
SMILESClc1ncnc2c1nnn2Cc1cccs1
InChIInChI=1S/C9H6ClN5S/c10-8-7-9(12-5-11-8)15(14-13-7)4-6-2-1-3-16-6/h1-3,5H,4H2
InChIKeyVFIUKDUDEQKXDU-UHFFFAOYSA-N
MW251.70 g/mol
LogP1.98
Rot. Bonds2

About 7-chloro-3-(thiophen-2-ylmethyl)triazolo[4,5-d]pyrimidine

7-chloro-3-(thiophen-2-ylmethyl)triazolo[4,5-d]pyrimidine (PubChem CID 10800769) has the molecular formula C9H6ClN5S and a molecular weight of 251.70 g/mol. Its IUPAC name is 7-chloro-3-(thiophen-2-ylmethyl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-3-(thiophen-2-ylmethyl)triazolo[4,5-d]pyrimidine
PubChem CID10800769
Molecular FormulaC9H6ClN5S
Molecular Weight251.70 g/mol
Exact Mass251.00
IUPAC Name7-chloro-3-(thiophen-2-ylmethyl)triazolo[4,5-d]pyrimidine
SMILESClc1ncnc2c1nnn2Cc1cccs1
InChIInChI=1S/C9H6ClN5S/c10-8-7-9(12-5-11-8)15(14-13-7)4-6-2-1-3-16-6/h1-3,5H,4H2
InChIKeyVFIUKDUDEQKXDU-UHFFFAOYSA-N
XLogP1.98
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.70
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(thiophen-2-ylmethyl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 7-chloro-3-(thiophen-2-ylmethyl)triazolo[4,5-d]pyrimidine (CID 10800769) is 7-chloro-3-(thiophen-2-ylmethyl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-chloro-3-(thiophen-2-ylmethyl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-chloro-3-(thiophen-2-ylmethyl)triazolo[4,5-d]pyrimidine is Clc1ncnc2c1nnn2Cc1cccs1.
What is the InChIKey of 7-chloro-3-(thiophen-2-ylmethyl)triazolo[4,5-d]pyrimidine?
The InChIKey is VFIUKDUDEQKXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN5S/c10-8-7-9(12-5-11-8)15(14-13-7)4-6-2-1-3-16-6/h1-3,5H,4H2.
What are the key properties of 7-chloro-3-(thiophen-2-ylmethyl)triazolo[4,5-d]pyrimidine?
7-chloro-3-(thiophen-2-ylmethyl)triazolo[4,5-d]pyrimidine has a molecular weight of 251.70 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(thiophen-2-ylmethyl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 10800769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).