1-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]urea

C16H20N8O — CID 72864109

IUPAC1-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESCCn1cc(NC(=O)NCCc2nc(-c3cccnc3)n[nH]2)c(C)n1
InChIInChI=1S/C16H20N8O/c1-3-24-10-13(11(2)23-24)19-16(25)18-8-6-14-20-15(22-21-14)12-5-4-7-17-9-12/h4-5,7,9-10H,3,6,8H2,1-2H3,(H2,18,19,25)(H,20,21,22)
InChIKeyXIZFGXVVSAVZLL-UHFFFAOYSA-N
MW340.39 g/mol
LogP1.76
Rot. Bonds6

About 1-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]urea

1-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]urea (PubChem CID 72864109) has the molecular formula C16H20N8O and a molecular weight of 340.39 g/mol. Its IUPAC name is 1-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]urea
PubChem CID72864109
Molecular FormulaC16H20N8O
Molecular Weight340.39 g/mol
Exact Mass340.18
IUPAC Name1-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESCCn1cc(NC(=O)NCCc2nc(-c3cccnc3)n[nH]2)c(C)n1
InChIInChI=1S/C16H20N8O/c1-3-24-10-13(11(2)23-24)19-16(25)18-8-6-14-20-15(22-21-14)12-5-4-7-17-9-12/h4-5,7,9-10H,3,6,8H2,1-2H3,(H2,18,19,25)(H,20,21,22)
InChIKeyXIZFGXVVSAVZLL-UHFFFAOYSA-N
XLogP1.76
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]urea?
The IUPAC name of 1-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]urea (CID 72864109) is 1-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]urea?
The canonical SMILES for 1-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]urea is CCn1cc(NC(=O)NCCc2nc(-c3cccnc3)n[nH]2)c(C)n1.
What is the InChIKey of 1-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]urea?
The InChIKey is XIZFGXVVSAVZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8O/c1-3-24-10-13(11(2)23-24)19-16(25)18-8-6-14-20-15(22-21-14)12-5-4-7-17-9-12/h4-5,7,9-10H,3,6,8H2,1-2H3,(H2,18,19,25)(H,20,21,22).
What are the key properties of 1-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]urea?
1-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]urea has a molecular weight of 340.39 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]urea is sourced from PubChem (CID 72864109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).