(5S,7S)-7-(2-chlorophenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C15H13ClN4S — CID 136664117

IUPAC(5S,7S)-7-(2-chlorophenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccccc1[C@@H]1C[C@@H](c2cccs2)Nc2ncnn21
InChIInChI=1S/C15H13ClN4S/c16-11-5-2-1-4-10(11)13-8-12(14-6-3-7-21-14)19-15-17-9-18-20(13)15/h1-7,9,12-13H,8H2,(H,17,18,19)/t12-,13-/m0/s1
InChIKeyQOAMIYOJENZPKL-STQMWFEESA-N
MW316.82 g/mol
LogP4.14
Rot. Bonds2

About (5S,7S)-7-(2-chlorophenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

(5S,7S)-7-(2-chlorophenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136664117) has the molecular formula C15H13ClN4S and a molecular weight of 316.82 g/mol. Its IUPAC name is (5S,7S)-7-(2-chlorophenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7S)-7-(2-chlorophenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136664117
Molecular FormulaC15H13ClN4S
Molecular Weight316.82 g/mol
Exact Mass316.05
IUPAC Name(5S,7S)-7-(2-chlorophenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1ccccc1[C@@H]1C[C@@H](c2cccs2)Nc2ncnn21
InChIInChI=1S/C15H13ClN4S/c16-11-5-2-1-4-10(11)13-8-12(14-6-3-7-21-14)19-15-17-9-18-20(13)15/h1-7,9,12-13H,8H2,(H,17,18,19)/t12-,13-/m0/s1
InChIKeyQOAMIYOJENZPKL-STQMWFEESA-N
XLogP4.14
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.82
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
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
(5R,7R)-5-phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 703449
(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
(5R,7S)-5-(2-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 937446
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
(5R,7S)-5-(2-chlorophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 937823
5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2871998
(5S,7R)-5-(2-chlorophenyl)-7-(furan-2-yl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 828677
(5S,7S)-5-(4-methoxyphenyl)-7-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 137168635
(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

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-7-(2-chlorophenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7S)-7-(2-chlorophenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136664117) is (5S,7S)-7-(2-chlorophenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7S)-7-(2-chlorophenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7S)-7-(2-chlorophenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Clc1ccccc1[C@@H]1C[C@@H](c2cccs2)Nc2ncnn21.
What is the InChIKey of (5S,7S)-7-(2-chlorophenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is QOAMIYOJENZPKL-STQMWFEESA-N. The full InChI is InChI=1S/C15H13ClN4S/c16-11-5-2-1-4-10(11)13-8-12(14-6-3-7-21-14)19-15-17-9-18-20(13)15/h1-7,9,12-13H,8H2,(H,17,18,19)/t12-,13-/m0/s1.
What are the key properties of (5S,7S)-7-(2-chlorophenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(5S,7S)-7-(2-chlorophenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 316.82 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-7-(2-chlorophenyl)-5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136664117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).