1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(1H-pyrazol-5-yl)urea

C14H16N8O — CID 150079448

IUPAC1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(1H-pyrazol-5-yl)urea
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)Nc2ccn[nH]2)n1
InChIInChI=1S/C14H16N8O/c1-9(2)22-8-16-21-13(22)10-4-3-5-11(17-10)18-14(23)19-12-6-7-15-20-12/h3-9H,1-2H3,(H3,15,17,18,19,20,23)
InChIKeyDQYODWFXYQMVAP-UHFFFAOYSA-N
MW312.34 g/mol
LogP2.29
Rot. Bonds4

About 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(1H-pyrazol-5-yl)urea

1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(1H-pyrazol-5-yl)urea (PubChem CID 150079448) has the molecular formula C14H16N8O and a molecular weight of 312.34 g/mol. Its IUPAC name is 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(1H-pyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(1H-pyrazol-5-yl)urea
PubChem CID150079448
Molecular FormulaC14H16N8O
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(1H-pyrazol-5-yl)urea
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)Nc2ccn[nH]2)n1
InChIInChI=1S/C14H16N8O/c1-9(2)22-8-16-21-13(22)10-4-3-5-11(17-10)18-14(23)19-12-6-7-15-20-12/h3-9H,1-2H3,(H3,15,17,18,19,20,23)
InChIKeyDQYODWFXYQMVAP-UHFFFAOYSA-N
XLogP2.29
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(1H-pyrazol-5-yl)urea?
The IUPAC name of 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(1H-pyrazol-5-yl)urea (CID 150079448) is 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(1H-pyrazol-5-yl)urea.
What is the SMILES notation for 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(1H-pyrazol-5-yl)urea?
The canonical SMILES for 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(1H-pyrazol-5-yl)urea is CC(C)n1cnnc1-c1cccc(NC(=O)Nc2ccn[nH]2)n1.
What is the InChIKey of 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(1H-pyrazol-5-yl)urea?
The InChIKey is DQYODWFXYQMVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N8O/c1-9(2)22-8-16-21-13(22)10-4-3-5-11(17-10)18-14(23)19-12-6-7-15-20-12/h3-9H,1-2H3,(H3,15,17,18,19,20,23).
What are the key properties of 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(1H-pyrazol-5-yl)urea?
1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(1H-pyrazol-5-yl)urea has a molecular weight of 312.34 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(1H-pyrazol-5-yl)urea is sourced from PubChem (CID 150079448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).