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

C14H16N6O3 — CID 86817893

IUPAC1-(2-methyl-4-nitrophenyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)NC1CCCn2ncnc21
InChIInChI=1S/C14H16N6O3/c1-9-7-10(20(22)23)4-5-11(9)17-14(21)18-12-3-2-6-19-13(12)15-8-16-19/h4-5,7-8,12H,2-3,6H2,1H3,(H2,17,18,21)
InChIKeyTUIDHCXPODNFGC-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.15
Rot. Bonds3

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

1-(2-methyl-4-nitrophenyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea (PubChem CID 86817893) has the molecular formula C14H16N6O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is 1-(2-methyl-4-nitrophenyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea.

Molecular Properties

Compound Name1-(2-methyl-4-nitrophenyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
PubChem CID86817893
Molecular FormulaC14H16N6O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Name1-(2-methyl-4-nitrophenyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)NC1CCCn2ncnc21
InChIInChI=1S/C14H16N6O3/c1-9-7-10(20(22)23)4-5-11(9)17-14(21)18-12-3-2-6-19-13(12)15-8-16-19/h4-5,7-8,12H,2-3,6H2,1H3,(H2,17,18,21)
InChIKeyTUIDHCXPODNFGC-UHFFFAOYSA-N
XLogP2.15
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dimethyl-5-nitrophenyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
CID 75508661
N-(2-methyl-4-nitrophenyl)cyclopropanecarboxamide
CID 2792229
2,2,3,3-tetramethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)cyclopropane-1-carboxamide
CID 127433298
1-(4-fluoro-2-methylphenyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
CID 136513308
1-(2-methyl-4-nitrophenyl)-3-propan-2-ylurea
CID 113222207
N-(2-methyl-4-nitrophenyl)-2-(5-methylpyrazol-1-yl)propanamide
CID 19537233
3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 110921497
N-cyclopentyl-2-methyl-4-nitroaniline
CID 3683454
1-(2-methyl-4-nitrophenyl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea
CID 86804058
1-(2-cyclopentyloxyethyl)-3-(2-methyl-4-nitrophenyl)urea
CID 99716529
cis-(1S,2R)-2-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93366490
N-(2-methyl-4-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600295

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-nitrophenyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea?
The IUPAC name of 1-(2-methyl-4-nitrophenyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea (CID 86817893) is 1-(2-methyl-4-nitrophenyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea.
What is the SMILES notation for 1-(2-methyl-4-nitrophenyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea?
The canonical SMILES for 1-(2-methyl-4-nitrophenyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea is Cc1cc([N+](=O)[O-])ccc1NC(=O)NC1CCCn2ncnc21.
What is the InChIKey of 1-(2-methyl-4-nitrophenyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea?
The InChIKey is TUIDHCXPODNFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O3/c1-9-7-10(20(22)23)4-5-11(9)17-14(21)18-12-3-2-6-19-13(12)15-8-16-19/h4-5,7-8,12H,2-3,6H2,1H3,(H2,17,18,21).
What are the key properties of 1-(2-methyl-4-nitrophenyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea?
1-(2-methyl-4-nitrophenyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea has a molecular weight of 316.32 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-nitrophenyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea is sourced from PubChem (CID 86817893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).