1-pyridin-4-yl-3-(1H-1,2,4-triazol-5-yl)urea

C8H8N6O — CID 108892744

IUPAC1-pyridin-4-yl-3-(1H-1,2,4-triazol-5-yl)urea
SMILESO=C(Nc1ccncc1)Nc1ncn[nH]1
InChIInChI=1S/C8H8N6O/c15-8(13-7-10-5-11-14-7)12-6-1-3-9-4-2-6/h1-5H,(H3,9,10,11,12,13,14,15)
InChIKeySJRDFEYNTJNGLF-UHFFFAOYSA-N
MW204.19 g/mol
LogP0.84
Rot. Bonds2

About 1-pyridin-4-yl-3-(1H-1,2,4-triazol-5-yl)urea

1-pyridin-4-yl-3-(1H-1,2,4-triazol-5-yl)urea (PubChem CID 108892744) has the molecular formula C8H8N6O and a molecular weight of 204.19 g/mol. Its IUPAC name is 1-pyridin-4-yl-3-(1H-1,2,4-triazol-5-yl)urea.

Molecular Properties

Compound Name1-pyridin-4-yl-3-(1H-1,2,4-triazol-5-yl)urea
PubChem CID108892744
Molecular FormulaC8H8N6O
Molecular Weight204.19 g/mol
Exact Mass204.08
IUPAC Name1-pyridin-4-yl-3-(1H-1,2,4-triazol-5-yl)urea
SMILESO=C(Nc1ccncc1)Nc1ncn[nH]1
InChIInChI=1S/C8H8N6O/c15-8(13-7-10-5-11-14-7)12-6-1-3-9-4-2-6/h1-5H,(H3,9,10,11,12,13,14,15)
InChIKeySJRDFEYNTJNGLF-UHFFFAOYSA-N
XLogP0.84
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-4-yl-3-(1H-1,2,4-triazol-5-yl)urea?
The IUPAC name of 1-pyridin-4-yl-3-(1H-1,2,4-triazol-5-yl)urea (CID 108892744) is 1-pyridin-4-yl-3-(1H-1,2,4-triazol-5-yl)urea.
What is the SMILES notation for 1-pyridin-4-yl-3-(1H-1,2,4-triazol-5-yl)urea?
The canonical SMILES for 1-pyridin-4-yl-3-(1H-1,2,4-triazol-5-yl)urea is O=C(Nc1ccncc1)Nc1ncn[nH]1.
What is the InChIKey of 1-pyridin-4-yl-3-(1H-1,2,4-triazol-5-yl)urea?
The InChIKey is SJRDFEYNTJNGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O/c15-8(13-7-10-5-11-14-7)12-6-1-3-9-4-2-6/h1-5H,(H3,9,10,11,12,13,14,15).
What are the key properties of 1-pyridin-4-yl-3-(1H-1,2,4-triazol-5-yl)urea?
1-pyridin-4-yl-3-(1H-1,2,4-triazol-5-yl)urea has a molecular weight of 204.19 g/mol, XLogP of 0.84, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-4-yl-3-(1H-1,2,4-triazol-5-yl)urea is sourced from PubChem (CID 108892744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).