2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]pyrimidine

C12H13F2N5 — CID 166288502

IUPAC2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]pyrimidine
SMILESFC1(F)CCC(c2cn(-c3ncccn3)nn2)CC1
InChIInChI=1S/C12H13F2N5/c13-12(14)4-2-9(3-5-12)10-8-19(18-17-10)11-15-6-1-7-16-11/h1,6-9H,2-5H2
InChIKeyBNAQFFKFHUVWTB-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.35
Rot. Bonds2

About 2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]pyrimidine

2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]pyrimidine (PubChem CID 166288502) has the molecular formula C12H13F2N5 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]pyrimidine
PubChem CID166288502
Molecular FormulaC12H13F2N5
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]pyrimidine
SMILESFC1(F)CCC(c2cn(-c3ncccn3)nn2)CC1
InChIInChI=1S/C12H13F2N5/c13-12(14)4-2-9(3-5-12)10-8-19(18-17-10)11-15-6-1-7-16-11/h1,6-9H,2-5H2
InChIKeyBNAQFFKFHUVWTB-UHFFFAOYSA-N
XLogP2.35
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]pyrimidine?
The IUPAC name of 2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]pyrimidine (CID 166288502) is 2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]pyrimidine?
The canonical SMILES for 2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]pyrimidine is FC1(F)CCC(c2cn(-c3ncccn3)nn2)CC1.
What is the InChIKey of 2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]pyrimidine?
The InChIKey is BNAQFFKFHUVWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N5/c13-12(14)4-2-9(3-5-12)10-8-19(18-17-10)11-15-6-1-7-16-11/h1,6-9H,2-5H2.
What are the key properties of 2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]pyrimidine?
2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]pyrimidine has a molecular weight of 265.27 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]pyrimidine is sourced from PubChem (CID 166288502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).