7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C19H25N5O2 — CID 135825781

IUPAC7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCCOc1ccc(C2C(C(N)=O)=C(C)Nc3ncnn32)cc1
InChIInChI=1S/C19H25N5O2/c1-3-4-5-6-11-26-15-9-7-14(8-10-15)17-16(18(20)25)13(2)23-19-21-12-22-24(17)19/h7-10,12,17H,3-6,11H2,1-2H3,(H2,20,25)(H,21,22,23)
InChIKeyHESSAGAVUCMLAC-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.01
Rot. Bonds8

About 7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135825781) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135825781
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCCOc1ccc(C2C(C(N)=O)=C(C)Nc3ncnn32)cc1
InChIInChI=1S/C19H25N5O2/c1-3-4-5-6-11-26-15-9-7-14(8-10-15)17-16(18(20)25)13(2)23-19-21-12-22-24(17)19/h7-10,12,17H,3-6,11H2,1-2H3,(H2,20,25)(H,21,22,23)
InChIKeyHESSAGAVUCMLAC-UHFFFAOYSA-N
XLogP3.01
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-methyl-7-[4-(3-methylbutoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825759
(7R)-7-(4-hexoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135816798
prop-2-enyl 7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805422
propan-2-yl 7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5173234
heptyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3576446
2-butylsulfanyl-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135694170
(7S)-7-(2-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135696476
octyl (7R)-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719921
heptyl (7R)-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719949
butyl 5-methyl-7-(4-propan-2-yloxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805689
butyl 7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806079
(7S)-7-(4-butoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 137158582

Frequently Asked Questions

What is the IUPAC name of 7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135825781) is 7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCCOc1ccc(C2C(C(N)=O)=C(C)Nc3ncnn32)cc1.
What is the InChIKey of 7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is HESSAGAVUCMLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-3-4-5-6-11-26-15-9-7-14(8-10-15)17-16(18(20)25)13(2)23-19-21-12-22-24(17)19/h7-10,12,17H,3-6,11H2,1-2H3,(H2,20,25)(H,21,22,23).
What are the key properties of 7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135825781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).