1-(2-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea

C19H18BrN5O — CID 91906825

IUPAC1-(2-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea
SMILESO=C(Nc1ccc(-c2nnc3n2CCCC3)cc1)Nc1ccccc1Br
InChIInChI=1S/C19H18BrN5O/c20-15-5-1-2-6-16(15)22-19(26)21-14-10-8-13(9-11-14)18-24-23-17-7-3-4-12-25(17)18/h1-2,5-6,8-11H,3-4,7,12H2,(H2,21,22,26)
InChIKeyKKANAABHVMUFKC-UHFFFAOYSA-N
MW412.29 g/mol
LogP4.69
Rot. Bonds3

About 1-(2-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea

1-(2-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea (PubChem CID 91906825) has the molecular formula C19H18BrN5O and a molecular weight of 412.29 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea
PubChem CID91906825
Molecular FormulaC19H18BrN5O
Molecular Weight412.29 g/mol
Exact Mass411.07
IUPAC Name1-(2-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea
SMILESO=C(Nc1ccc(-c2nnc3n2CCCC3)cc1)Nc1ccccc1Br
InChIInChI=1S/C19H18BrN5O/c20-15-5-1-2-6-16(15)22-19(26)21-14-10-8-13(9-11-14)18-24-23-17-7-3-4-12-25(17)18/h1-2,5-6,8-11H,3-4,7,12H2,(H2,21,22,26)
InChIKeyKKANAABHVMUFKC-UHFFFAOYSA-N
XLogP4.69
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluorophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea
CID 91889162
1-(4-methoxyphenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea
CID 7566183
2-amino-2-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119264312
2-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2366584
2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 119264304
2-(4-bromophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 4810917
2-amino-3-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride
CID 119264303
5-bromo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide
CID 2391603
2-amino-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119264296
2-(methylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]acetamide
CID 120704440
1-(3-fluoro-2-methylphenyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea
CID 91906819
cis-(1R,2S)-2-methyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopropane-1-carboxamide
CID 8502923

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea?
The IUPAC name of 1-(2-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea (CID 91906825) is 1-(2-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea.
What is the SMILES notation for 1-(2-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea?
The canonical SMILES for 1-(2-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea is O=C(Nc1ccc(-c2nnc3n2CCCC3)cc1)Nc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea?
The InChIKey is KKANAABHVMUFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O/c20-15-5-1-2-6-16(15)22-19(26)21-14-10-8-13(9-11-14)18-24-23-17-7-3-4-12-25(17)18/h1-2,5-6,8-11H,3-4,7,12H2,(H2,21,22,26).
What are the key properties of 1-(2-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea?
1-(2-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea has a molecular weight of 412.29 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea is sourced from PubChem (CID 91906825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).