4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)pyrimidine

C9H6ClF3N6S — CID 106768647

IUPAC4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1nc(Cl)cc(Sc2nnnn2C2CC2)n1
InChIInChI=1S/C9H6ClF3N6S/c10-5-3-6(15-7(14-5)9(11,12)13)20-8-16-17-18-19(8)4-1-2-4/h3-4H,1-2H2
InChIKeyIUPBXZKSIGDKRJ-UHFFFAOYSA-N
MW322.70 g/mol
LogP2.62
Rot. Bonds3

About 4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)pyrimidine

4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)pyrimidine (PubChem CID 106768647) has the molecular formula C9H6ClF3N6S and a molecular weight of 322.70 g/mol. Its IUPAC name is 4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)pyrimidine
PubChem CID106768647
Molecular FormulaC9H6ClF3N6S
Molecular Weight322.70 g/mol
Exact Mass322.00
IUPAC Name4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1nc(Cl)cc(Sc2nnnn2C2CC2)n1
InChIInChI=1S/C9H6ClF3N6S/c10-5-3-6(15-7(14-5)9(11,12)13)20-8-16-17-18-19(8)4-1-2-4/h3-4H,1-2H2
InChIKeyIUPBXZKSIGDKRJ-UHFFFAOYSA-N
XLogP2.62
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.70
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)pyrimidine (CID 106768647) is 4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)pyrimidine is FC(F)(F)c1nc(Cl)cc(Sc2nnnn2C2CC2)n1.
What is the InChIKey of 4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)pyrimidine?
The InChIKey is IUPBXZKSIGDKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N6S/c10-5-3-6(15-7(14-5)9(11,12)13)20-8-16-17-18-19(8)4-1-2-4/h3-4H,1-2H2.
What are the key properties of 4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)pyrimidine?
4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)pyrimidine has a molecular weight of 322.70 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 106768647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).