7-(3-bromophenyl)-5-methylidene-N-pyridin-1-ium-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C18H16BrN6O+ — CID 4750343

IUPAC7-(3-bromophenyl)-5-methylidene-N-pyridin-1-ium-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESC=C1Nc2ncnn2C(c2cccc(Br)c2)C1C(=O)Nc1cccc[nH+]1
InChIInChI=1S/C18H15BrN6O/c1-11-15(17(26)24-14-7-2-3-8-20-14)16(12-5-4-6-13(19)9-12)25-18(23-11)21-10-22-25/h2-10,15-16H,1H2,(H,20,24,26)(H,21,22,23)/p+1
InChIKeyJUNBUQKOPKQJJL-UHFFFAOYSA-O
MW412.27 g/mol
LogP2.64
Rot. Bonds3

About 7-(3-bromophenyl)-5-methylidene-N-pyridin-1-ium-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(3-bromophenyl)-5-methylidene-N-pyridin-1-ium-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 4750343) has the molecular formula C18H16BrN6O+ and a molecular weight of 412.27 g/mol. Its IUPAC name is 7-(3-bromophenyl)-5-methylidene-N-pyridin-1-ium-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(3-bromophenyl)-5-methylidene-N-pyridin-1-ium-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID4750343
Molecular FormulaC18H16BrN6O+
Molecular Weight412.27 g/mol
Exact Mass411.06
IUPAC Name7-(3-bromophenyl)-5-methylidene-N-pyridin-1-ium-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESC=C1Nc2ncnn2C(c2cccc(Br)c2)C1C(=O)Nc1cccc[nH+]1
InChIInChI=1S/C18H15BrN6O/c1-11-15(17(26)24-14-7-2-3-8-20-14)16(12-5-4-6-13(19)9-12)25-18(23-11)21-10-22-25/h2-10,15-16H,1H2,(H,20,24,26)(H,21,22,23)/p+1
InChIKeyJUNBUQKOPKQJJL-UHFFFAOYSA-O
XLogP2.64
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(3-bromophenyl)-5-methylidene-N-pyridin-1-ium-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

7-(3-hydroxyphenyl)-5-methylidene-N-pyridin-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3284416
(6S,7R)-7-(4-fluorophenyl)-5-methylidene-N-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2324768
(6R,7S)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methylidene-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2142080
ethyl 4-[[7-(3-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
CID 4109089
7-(3-methoxy-4-phenylmethoxyphenyl)-5-methylidene-N-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4750338
7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methylidene-N-pyridin-1-ium-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4070844
7-(2,3-dimethoxyphenyl)-5-methylidene-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4069600
(7S)-7-(3-bromophenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 993162
(6R,7S)-N-benzyl-5-methylidene-7-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2036397
7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methylidene-N-pyridin-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4070842
1-(5-methylidene-7-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 5166342
1-[7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 4255758

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromophenyl)-5-methylidene-N-pyridin-1-ium-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(3-bromophenyl)-5-methylidene-N-pyridin-1-ium-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 4750343) is 7-(3-bromophenyl)-5-methylidene-N-pyridin-1-ium-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(3-bromophenyl)-5-methylidene-N-pyridin-1-ium-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(3-bromophenyl)-5-methylidene-N-pyridin-1-ium-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is C=C1Nc2ncnn2C(c2cccc(Br)c2)C1C(=O)Nc1cccc[nH+]1.
What is the InChIKey of 7-(3-bromophenyl)-5-methylidene-N-pyridin-1-ium-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is JUNBUQKOPKQJJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15BrN6O/c1-11-15(17(26)24-14-7-2-3-8-20-14)16(12-5-4-6-13(19)9-12)25-18(23-11)21-10-22-25/h2-10,15-16H,1H2,(H,20,24,26)(H,21,22,23)/p+1.
What are the key properties of 7-(3-bromophenyl)-5-methylidene-N-pyridin-1-ium-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(3-bromophenyl)-5-methylidene-N-pyridin-1-ium-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 412.27 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromophenyl)-5-methylidene-N-pyridin-1-ium-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4750343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).