7-[5-chloro-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C16H11ClF2N4OS — CID 4172699

IUPAC7-[5-chloro-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)Oc1ccc(Cl)cc1C1C=C(c2cccs2)Nc2ncnn21
InChIInChI=1S/C16H11ClF2N4OS/c17-9-3-4-13(24-15(18)19)10(6-9)12-7-11(14-2-1-5-25-14)22-16-20-8-21-23(12)16/h1-8,12,15H,(H,20,21,22)
InChIKeySRRVBFUSLNVGMU-UHFFFAOYSA-N
MW380.81 g/mol
LogP4.65
Rot. Bonds4

About 7-[5-chloro-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

7-[5-chloro-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 4172699) has the molecular formula C16H11ClF2N4OS and a molecular weight of 380.81 g/mol. Its IUPAC name is 7-[5-chloro-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[5-chloro-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID4172699
Molecular FormulaC16H11ClF2N4OS
Molecular Weight380.81 g/mol
Exact Mass380.03
IUPAC Name7-[5-chloro-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)Oc1ccc(Cl)cc1C1C=C(c2cccs2)Nc2ncnn21
InChIInChI=1S/C16H11ClF2N4OS/c17-9-3-4-13(24-15(18)19)10(6-9)12-7-11(14-2-1-5-25-14)22-16-20-8-21-23(12)16/h1-8,12,15H,(H,20,21,22)
InChIKeySRRVBFUSLNVGMU-UHFFFAOYSA-N
XLogP4.65
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.81
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[5-chloro-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 4172699) is 7-[5-chloro-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[5-chloro-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[5-chloro-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is FC(F)Oc1ccc(Cl)cc1C1C=C(c2cccs2)Nc2ncnn21.
What is the InChIKey of 7-[5-chloro-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is SRRVBFUSLNVGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N4OS/c17-9-3-4-13(24-15(18)19)10(6-9)12-7-11(14-2-1-5-25-14)22-16-20-8-21-23(12)16/h1-8,12,15H,(H,20,21,22).
What are the key properties of 7-[5-chloro-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[5-chloro-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 380.81 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-chloro-2-(difluoromethoxy)phenyl]-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4172699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).