(5R,7R)-5-(3,4-dichlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C15H12Cl2N4S — CID 1085796

IUPAC(5R,7R)-5-(3,4-dichlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccc([C@H]2C[C@H](c3cccs3)n3ncnc3N2)cc1Cl
InChIInChI=1S/C15H12Cl2N4S/c16-10-4-3-9(6-11(10)17)12-7-13(14-2-1-5-22-14)21-15(20-12)18-8-19-21/h1-6,8,12-13H,7H2,(H,18,19,20)/t12-,13-/m1/s1
InChIKeyIOUCPTPGGGJRIL-CHWSQXEVSA-N
MW351.26 g/mol
LogP4.79
Rot. Bonds2

About (5R,7R)-5-(3,4-dichlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

(5R,7R)-5-(3,4-dichlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 1085796) has the molecular formula C15H12Cl2N4S and a molecular weight of 351.26 g/mol. Its IUPAC name is (5R,7R)-5-(3,4-dichlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7R)-5-(3,4-dichlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID1085796
Molecular FormulaC15H12Cl2N4S
Molecular Weight351.26 g/mol
Exact Mass350.02
IUPAC Name(5R,7R)-5-(3,4-dichlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccc([C@H]2C[C@H](c3cccs3)n3ncnc3N2)cc1Cl
InChIInChI=1S/C15H12Cl2N4S/c16-10-4-3-9(6-11(10)17)12-7-13(14-2-1-5-22-14)21-15(20-12)18-8-19-21/h1-6,8,12-13H,7H2,(H,18,19,20)/t12-,13-/m1/s1
InChIKeyIOUCPTPGGGJRIL-CHWSQXEVSA-N
XLogP4.79
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,7R)-5-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 703449
(5S,7S)-5-(4-methoxyphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 137168635
(5S,7S)-7-(2-chlorophenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136664117
5-(3,4-dichlorophenyl)-7-(3-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2947052
(5R,7R)-7-(2,3-dichlorophenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135767586
N,N-dimethyl-4-(5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline
CID 3954289
7-(2-methylphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2968590
(5R,7S)-7-(2-methylphenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 758669
5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3683958
(5R,7S)-5-(3-chloro-4-ethoxyphenyl)-7-(2-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136667989
(5S,7R)-5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 811475
5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2871998

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-5-(3,4-dichlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7R)-5-(3,4-dichlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 1085796) is (5R,7R)-5-(3,4-dichlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7R)-5-(3,4-dichlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7R)-5-(3,4-dichlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Clc1ccc([C@H]2C[C@H](c3cccs3)n3ncnc3N2)cc1Cl.
What is the InChIKey of (5R,7R)-5-(3,4-dichlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is IOUCPTPGGGJRIL-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H12Cl2N4S/c16-10-4-3-9(6-11(10)17)12-7-13(14-2-1-5-22-14)21-15(20-12)18-8-19-21/h1-6,8,12-13H,7H2,(H,18,19,20)/t12-,13-/m1/s1.
What are the key properties of (5R,7R)-5-(3,4-dichlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5R,7R)-5-(3,4-dichlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 351.26 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-5-(3,4-dichlorophenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1085796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).