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

C16H20N6O3 — CID 84586054

IUPAC1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[2-(4-nitrophenyl)ethyl]urea
SMILESCc1nc2n(n1)CCCC2NC(=O)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H20N6O3/c1-11-18-15-14(3-2-10-21(15)20-11)19-16(23)17-9-8-12-4-6-13(7-5-12)22(24)25/h4-7,14H,2-3,8-10H2,1H3,(H2,17,19,23)
InChIKeyPVCDZQJONXIPAM-UHFFFAOYSA-N
MW344.38 g/mol
LogP1.87
Rot. Bonds5

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

1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[2-(4-nitrophenyl)ethyl]urea (PubChem CID 84586054) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is 1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[2-(4-nitrophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[2-(4-nitrophenyl)ethyl]urea
PubChem CID84586054
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[2-(4-nitrophenyl)ethyl]urea
SMILESCc1nc2n(n1)CCCC2NC(=O)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H20N6O3/c1-11-18-15-14(3-2-10-21(15)20-11)19-16(23)17-9-8-12-4-6-13(7-5-12)22(24)25/h4-7,14H,2-3,8-10H2,1H3,(H2,17,19,23)
InChIKeyPVCDZQJONXIPAM-UHFFFAOYSA-N
XLogP1.87
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.87
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-(hydroxymethyl)phenyl]methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
CID 111930602
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
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
1-[2-(4-nitrophenyl)ethyl]-3-(oxan-4-yl)urea
CID 110632856
1-[(8S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 96990190
1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-nitrophenyl)ethyl]urea
CID 75424039
1-[(1S)-cyclohex-3-en-1-yl]-3-[(8R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
CID 96995511
3-[(4-fluorophenyl)methyl]-N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)pyrrolidine-1-carboxamide
CID 136513343
2-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 84595388
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide
CID 111978783
1-(3-cyano-4-methylthiophen-2-yl)-3-[(8R)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
CID 124724879
2-amino-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61218715

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[2-(4-nitrophenyl)ethyl]urea?
The IUPAC name of 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) is 1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[2-(4-nitrophenyl)ethyl]urea.
What is the SMILES notation for 1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[2-(4-nitrophenyl)ethyl]urea?
The canonical SMILES for 1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[2-(4-nitrophenyl)ethyl]urea is Cc1nc2n(n1)CCCC2NC(=O)NCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[2-(4-nitrophenyl)ethyl]urea?
The InChIKey is PVCDZQJONXIPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-11-18-15-14(3-2-10-21(15)20-11)19-16(23)17-9-8-12-4-6-13(7-5-12)22(24)25/h4-7,14H,2-3,8-10H2,1H3,(H2,17,19,23).
What are the key properties of 1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[2-(4-nitrophenyl)ethyl]urea?
1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[2-(4-nitrophenyl)ethyl]urea has a molecular weight of 344.38 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[2-(4-nitrophenyl)ethyl]urea is sourced from PubChem (CID 84586054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).