2-chloro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine

C6H5ClN6S — CID 60726872

IUPAC2-chloro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine
SMILESCn1nnnc1Sc1ccnc(Cl)n1
InChIInChI=1S/C6H5ClN6S/c1-13-6(10-11-12-13)14-4-2-3-8-5(7)9-4/h2-3H,1H3
InChIKeyOWJRXIXCWTUPDL-UHFFFAOYSA-N
MW228.67 g/mol
LogP0.80
Rot. Bonds2

About 2-chloro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine

2-chloro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine (PubChem CID 60726872) has the molecular formula C6H5ClN6S and a molecular weight of 228.67 g/mol. Its IUPAC name is 2-chloro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine.

Molecular Properties

Compound Name2-chloro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine
PubChem CID60726872
Molecular FormulaC6H5ClN6S
Molecular Weight228.67 g/mol
Exact Mass228.00
IUPAC Name2-chloro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine
SMILESCn1nnnc1Sc1ccnc(Cl)n1
InChIInChI=1S/C6H5ClN6S/c1-13-6(10-11-12-13)14-4-2-3-8-5(7)9-4/h2-3H,1H3
InChIKeyOWJRXIXCWTUPDL-UHFFFAOYSA-N
XLogP0.80
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine?
The IUPAC name of 2-chloro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine (CID 60726872) is 2-chloro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine.
What is the SMILES notation for 2-chloro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine?
The canonical SMILES for 2-chloro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine is Cn1nnnc1Sc1ccnc(Cl)n1.
What is the InChIKey of 2-chloro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine?
The InChIKey is OWJRXIXCWTUPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN6S/c1-13-6(10-11-12-13)14-4-2-3-8-5(7)9-4/h2-3H,1H3.
What are the key properties of 2-chloro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine?
2-chloro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine has a molecular weight of 228.67 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine is sourced from PubChem (CID 60726872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).