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

C16H20N6O3 — CID 75508661

IUPAC1-(2,4-dimethyl-5-nitrophenyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
SMILESCc1nc2n(n1)CCCC2NC(=O)Nc1cc([N+](=O)[O-])c(C)cc1C
InChIInChI=1S/C16H20N6O3/c1-9-7-10(2)14(22(24)25)8-13(9)19-16(23)18-12-5-4-6-21-15(12)17-11(3)20-21/h7-8,12H,4-6H2,1-3H3,(H2,18,19,23)
InChIKeyZFQORHMEPRPQLB-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.77
Rot. Bonds3

About 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

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 (PubChem CID 75508661) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(2,4-dimethyl-5-nitrophenyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
PubChem CID75508661
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name1-(2,4-dimethyl-5-nitrophenyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
SMILESCc1nc2n(n1)CCCC2NC(=O)Nc1cc([N+](=O)[O-])c(C)cc1C
InChIInChI=1S/C16H20N6O3/c1-9-7-10(2)14(22(24)25)8-13(9)19-16(23)18-12-5-4-6-21-15(12)17-11(3)20-21/h7-8,12H,4-6H2,1-3H3,(H2,18,19,23)
InChIKeyZFQORHMEPRPQLB-UHFFFAOYSA-N
XLogP2.77
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.77
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-(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-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[2-(4-nitrophenyl)ethyl]urea
CID 84586054
1-(2-methyl-4-nitrophenyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
CID 86817893
(3R)-N-(2,4-dimethyl-5-nitrophenyl)-3-methoxypiperidine-1-carboxamide
CID 99580240
1-(2,5-dimethyl-4-nitrophenyl)-3-(oxolan-3-yl)urea
CID 103145299
3-(diethylamino)-N-(2,4-dimethyl-5-nitrophenyl)pyrrolidine-1-carboxamide
CID 86794429
2-(cyclopropylamino)-N-(2,4-dimethyl-5-nitrophenyl)acetamide
CID 115572270
3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-(oxolan-3-yl)urea
CID 86794422
N-(2,4-dimethyl-5-nitrophenyl)-3-methylpiperidine-2-carboxamide
CID 107068565
N-(2,4-dimethyl-5-nitrophenyl)-1,3-thiazolidine-4-carboxamide
CID 104757731
(2R)-N-(2,4-dimethyl-5-nitrophenyl)piperidine-2-carboxamide
CID 104914716
1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
CID 111932607

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2n(n1)CCCC2NC(=O)Nc1cc([N+](=O)[O-])c(C)cc1C.
What is the InChIKey of 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?
The InChIKey is ZFQORHMEPRPQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-9-7-10(2)14(22(24)25)8-13(9)19-16(23)18-12-5-4-6-21-15(12)17-11(3)20-21/h7-8,12H,4-6H2,1-3H3,(H2,18,19,23).
What are the key properties of 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?
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 has a molecular weight of 344.38 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 75508661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).