6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-benzotriazole-4-carboxamide

C12H13N5O — CID 175936440

IUPAC6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-benzotriazole-4-carboxamide
SMILESNC(=O)c1cc(C2=CCNCC2)cc2n[nH]nc12
InChIInChI=1S/C12H13N5O/c13-12(18)9-5-8(7-1-3-14-4-2-7)6-10-11(9)16-17-15-10/h1,5-6,14H,2-4H2,(H2,13,18)(H,15,16,17)
InChIKeyYOOIBJVUSLQLNN-UHFFFAOYSA-N
MW243.27 g/mol
LogP0.43
Rot. Bonds2

About 6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-benzotriazole-4-carboxamide

6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-benzotriazole-4-carboxamide (PubChem CID 175936440) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is 6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-benzotriazole-4-carboxamide.

Molecular Properties

Compound Name6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-benzotriazole-4-carboxamide
PubChem CID175936440
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-benzotriazole-4-carboxamide
SMILESNC(=O)c1cc(C2=CCNCC2)cc2n[nH]nc12
InChIInChI=1S/C12H13N5O/c13-12(18)9-5-8(7-1-3-14-4-2-7)6-10-11(9)16-17-15-10/h1,5-6,14H,2-4H2,(H2,13,18)(H,15,16,17)
InChIKeyYOOIBJVUSLQLNN-UHFFFAOYSA-N
XLogP0.43
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-phenylphenyl)-2H-benzotriazole-4-carboxamide
CID 85468861
6-fluoro-2H-benzotriazole-4-carboxamide
CID 130626841
2-(4-methylpiperidin-1-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;dihydrochloride
CID 68683324
4-(3,5-dimethylphenyl)-1,2,3,6-tetrahydropyridine
CID 53434523
2-(1,2,3,6-tetrahydropyridin-4-yl)indolizine-7-carboxamide
CID 150217553
6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1R)-1-[2-fluoro-3-(1-fluoroethyl)phenyl]ethyl]-2H-benzotriazole-4-carboxamide
CID 167151118
4-[4-(2H-tetrazol-5-yl)phenyl]-1,2,3,6-tetrahydropyridine;hydrochloride
CID 118995233
1,2,3,6-tetrahydropyridine-4-carboxylic acid;hydrobromide
CID 12549674
bis(4-(1,2,3,6-tetrahydropyridin-4-yl)aniline);2,2,2-trifluoroacetic acid
CID 175843365
ethene;1,2,3,6-tetrahydropyridine-4-carboxylic acid
CID 142140047
CID 164564366
CID 164564366
2-[3,5-bis[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 174201796

Frequently Asked Questions

What is the IUPAC name of 6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-benzotriazole-4-carboxamide?
The IUPAC name of 6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-benzotriazole-4-carboxamide (CID 175936440) is 6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-benzotriazole-4-carboxamide.
What is the SMILES notation for 6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-benzotriazole-4-carboxamide?
The canonical SMILES for 6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-benzotriazole-4-carboxamide is NC(=O)c1cc(C2=CCNCC2)cc2n[nH]nc12.
What is the InChIKey of 6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-benzotriazole-4-carboxamide?
The InChIKey is YOOIBJVUSLQLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O/c13-12(18)9-5-8(7-1-3-14-4-2-7)6-10-11(9)16-17-15-10/h1,5-6,14H,2-4H2,(H2,13,18)(H,15,16,17).
What are the key properties of 6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-benzotriazole-4-carboxamide?
6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-benzotriazole-4-carboxamide has a molecular weight of 243.27 g/mol, XLogP of 0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-benzotriazole-4-carboxamide is sourced from PubChem (CID 175936440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).