2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine

C10H9F3N6S — CID 47154156

IUPAC2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1ccnc(SCc2nnnn2C2CC2)n1
InChIInChI=1S/C10H9F3N6S/c11-10(12,13)7-3-4-14-9(15-7)20-5-8-16-17-18-19(8)6-1-2-6/h3-4,6H,1-2,5H2
InChIKeyWGJXYXRIBNGWLS-UHFFFAOYSA-N
MW302.29 g/mol
LogP2.11
Rot. Bonds4

About 2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine

2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine (PubChem CID 47154156) has the molecular formula C10H9F3N6S and a molecular weight of 302.29 g/mol. Its IUPAC name is 2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine
PubChem CID47154156
Molecular FormulaC10H9F3N6S
Molecular Weight302.29 g/mol
Exact Mass302.06
IUPAC Name2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1ccnc(SCc2nnnn2C2CC2)n1
InChIInChI=1S/C10H9F3N6S/c11-10(12,13)7-3-4-14-9(15-7)20-5-8-16-17-18-19(8)6-1-2-6/h3-4,6H,1-2,5H2
InChIKeyWGJXYXRIBNGWLS-UHFFFAOYSA-N
XLogP2.11
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine (CID 47154156) is 2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine is FC(F)(F)c1ccnc(SCc2nnnn2C2CC2)n1.
What is the InChIKey of 2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is WGJXYXRIBNGWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N6S/c11-10(12,13)7-3-4-14-9(15-7)20-5-8-16-17-18-19(8)6-1-2-6/h3-4,6H,1-2,5H2.
What are the key properties of 2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine?
2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 302.29 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 47154156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).