2-(3-chlorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C14H17ClN4 — CID 136839688

IUPAC2-(3-chlorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC(C)C1CCNc2nc(-c3cccc(Cl)c3)nn21
InChIInChI=1S/C14H17ClN4/c1-9(2)12-6-7-16-14-17-13(18-19(12)14)10-4-3-5-11(15)8-10/h3-5,8-9,12H,6-7H2,1-2H3,(H,16,17,18)
InChIKeyRKBXOFYQFIFOHH-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.61
Rot. Bonds2

About 2-(3-chlorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

2-(3-chlorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136839688) has the molecular formula C14H17ClN4 and a molecular weight of 276.77 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136839688
Molecular FormulaC14H17ClN4
Molecular Weight276.77 g/mol
Exact Mass276.11
IUPAC Name2-(3-chlorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC(C)C1CCNc2nc(-c3cccc(Cl)c3)nn21
InChIInChI=1S/C14H17ClN4/c1-9(2)12-6-7-16-14-17-13(18-19(12)14)10-4-3-5-11(15)8-10/h3-5,8-9,12H,6-7H2,1-2H3,(H,16,17,18)
InChIKeyRKBXOFYQFIFOHH-UHFFFAOYSA-N
XLogP3.61
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenyl)-7-ethyl-6-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136839679
7-methyl-2-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136709519
7-(1-methylcyclopropyl)-2-pyridin-3-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136840169
3-(7-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propan-1-amine
CID 136837668
(7S)-2-(3-chlorophenyl)-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135737289
(7R)-2-(3-chlorophenyl)-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711257
[2-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl]methanol
CID 117155092
7-propan-2-yl-2-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136838267
7-cyclopropyl-2-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136709535
(7R)-2-(3-chlorophenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135744410
(7S)-2-(3-chlorophenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135744409
N-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-cyclopropyl-1-methylpyrazole-5-carboxamide
CID 164846779

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-(3-chlorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136839688) is 2-(3-chlorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-(3-chlorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-(3-chlorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CC(C)C1CCNc2nc(-c3cccc(Cl)c3)nn21.
What is the InChIKey of 2-(3-chlorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is RKBXOFYQFIFOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4/c1-9(2)12-6-7-16-14-17-13(18-19(12)14)10-4-3-5-11(15)8-10/h3-5,8-9,12H,6-7H2,1-2H3,(H,16,17,18).
What are the key properties of 2-(3-chlorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
2-(3-chlorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 276.77 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-7-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136839688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).