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

C17H21N5O2 — CID 135696476

IUPAC(7S)-7-(2-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCOc1ccccc1[C@H]1C(C(N)=O)=C(C)Nc2ncnn21
InChIInChI=1S/C17H21N5O2/c1-3-4-9-24-13-8-6-5-7-12(13)15-14(16(18)23)11(2)21-17-19-10-20-22(15)17/h5-8,10,15H,3-4,9H2,1-2H3,(H2,18,23)(H,19,20,21)/t15-/m0/s1
InChIKeyUBJWSEJMPPTJCR-HNNXBMFYSA-N
MW327.39 g/mol
LogP2.23
Rot. Bonds6

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

(7S)-7-(2-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135696476) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is (7S)-7-(2-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-7-(2-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135696476
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name(7S)-7-(2-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCOc1ccccc1[C@H]1C(C(N)=O)=C(C)Nc2ncnn21
InChIInChI=1S/C17H21N5O2/c1-3-4-9-24-13-8-6-5-7-12(13)15-14(16(18)23)11(2)21-17-19-10-20-22(15)17/h5-8,10,15H,3-4,9H2,1-2H3,(H2,18,23)(H,19,20,21)/t15-/m0/s1
InChIKeyUBJWSEJMPPTJCR-HNNXBMFYSA-N
XLogP2.23
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.23
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

7-[2-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825994
pentyl 7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572419
7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825781
5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135656891
butyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572450
(7R)-5-methyl-7-(2-propoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135845761
octyl 7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135936374
7-(5-bromo-2-butoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826053
2-propoxyethyl 7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135477323
(7R)-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 696318
2-ethylsulfanylethyl 7-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135477314
N-(2,4-dimethylphenyl)-5-methyl-7-(2-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825951

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-7-(2-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135696476) is (7S)-7-(2-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-7-(2-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-7-(2-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCOc1ccccc1[C@H]1C(C(N)=O)=C(C)Nc2ncnn21.
What is the InChIKey of (7S)-7-(2-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is UBJWSEJMPPTJCR-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-3-4-9-24-13-8-6-5-7-12(13)15-14(16(18)23)11(2)21-17-19-10-20-22(15)17/h5-8,10,15H,3-4,9H2,1-2H3,(H2,18,23)(H,19,20,21)/t15-/m0/s1.
What are the key properties of (7S)-7-(2-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-7-(2-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 327.39 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135696476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).