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

C20H20FN5O — CID 91906819

IUPAC1-(3-fluoro-2-methylphenyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea
SMILESCc1c(F)cccc1NC(=O)Nc1cccc(-c2nnc3n2CCCC3)c1
InChIInChI=1S/C20H20FN5O/c1-13-16(21)8-5-9-17(13)23-20(27)22-15-7-4-6-14(12-15)19-25-24-18-10-2-3-11-26(18)19/h4-9,12H,2-3,10-11H2,1H3,(H2,22,23,27)
InChIKeyLQJLUAJWSZZOLF-UHFFFAOYSA-N
MW365.41 g/mol
LogP4.37
Rot. Bonds3

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

1-(3-fluoro-2-methylphenyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea (PubChem CID 91906819) has the molecular formula C20H20FN5O and a molecular weight of 365.41 g/mol. Its IUPAC name is 1-(3-fluoro-2-methylphenyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-fluoro-2-methylphenyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea
PubChem CID91906819
Molecular FormulaC20H20FN5O
Molecular Weight365.41 g/mol
Exact Mass365.17
IUPAC Name1-(3-fluoro-2-methylphenyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea
SMILESCc1c(F)cccc1NC(=O)Nc1cccc(-c2nnc3n2CCCC3)c1
InChIInChI=1S/C20H20FN5O/c1-13-16(21)8-5-9-17(13)23-20(27)22-15-7-4-6-14(12-15)19-25-24-18-10-2-3-11-26(18)19/h4-9,12H,2-3,10-11H2,1H3,(H2,22,23,27)
InChIKeyLQJLUAJWSZZOLF-UHFFFAOYSA-N
XLogP4.37
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
1-(2-fluorophenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea
CID 91889162
N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]cyclopropanecarboxamide
CID 91664140
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohexanecarboxamide
CID 8960812
4-chloro-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
CID 91889079
3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7761249
3-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride
CID 119266721
2-fluoro-N-[2-oxo-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethyl]benzamide
CID 9344123
1-(4-fluorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclobutane-1-carboxamide
CID 134025617
4-acetamido-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 41489293
4-ethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
CID 91889057

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-methylphenyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea?
The IUPAC name of 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) is 1-(3-fluoro-2-methylphenyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea.
What is the SMILES notation for 1-(3-fluoro-2-methylphenyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea?
The canonical SMILES for 1-(3-fluoro-2-methylphenyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea is Cc1c(F)cccc1NC(=O)Nc1cccc(-c2nnc3n2CCCC3)c1.
What is the InChIKey of 1-(3-fluoro-2-methylphenyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea?
The InChIKey is LQJLUAJWSZZOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O/c1-13-16(21)8-5-9-17(13)23-20(27)22-15-7-4-6-14(12-15)19-25-24-18-10-2-3-11-26(18)19/h4-9,12H,2-3,10-11H2,1H3,(H2,22,23,27).
What are the key properties of 1-(3-fluoro-2-methylphenyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea?
1-(3-fluoro-2-methylphenyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea has a molecular weight of 365.41 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-methylphenyl)-3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea is sourced from PubChem (CID 91906819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).