1-[4-(4-hydroxyphenyl)butan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea

C19H22N6O2 — CID 55793387

About 1-[4-(4-hydroxyphenyl)butan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea

1-[4-(4-hydroxyphenyl)butan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea (PubChem CID 55793387) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-[4-(4-hydroxyphenyl)butan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-hydroxyphenyl)butan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
• PubChem CID: 55793387
• Molecular Formula: C19H22N6O2
• Molecular Weight: 366.43 g/mol
• Exact Mass: 366.18
• IUPAC Name: 1-[4-(4-hydroxyphenyl)butan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
• SMILES: CC(CCc1ccc(O)cc1)NC(=O)NCc1cccnc1-n1cncn1
• InChI: InChI=1S/C19H22N6O2/c1-14(4-5-15-6-8-17(26)9-7-15)24-19(27)22-11-16-3-2-10-21-18(16)25-13-20-12-23-25/h2-3,6-10,12-14,26H,4-5,11H2,1H3,(H2,22,24,27)
• InChIKey: HETCBPSYERZSJG-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 104.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.43
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hydroxyphenyl)butan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?

The IUPAC name of 1-[4-(4-hydroxyphenyl)butan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea (CID 55793387) is 1-[4-(4-hydroxyphenyl)butan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea.

What is the SMILES notation for 1-[4-(4-hydroxyphenyl)butan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?

The canonical SMILES for 1-[4-(4-hydroxyphenyl)butan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea is CC(CCc1ccc(O)cc1)NC(=O)NCc1cccnc1-n1cncn1.

What is the InChIKey of 1-[4-(4-hydroxyphenyl)butan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?

The InChIKey is HETCBPSYERZSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-14(4-5-15-6-8-17(26)9-7-15)24-19(27)22-11-16-3-2-10-21-18(16)25-13-20-12-23-25/h2-3,6-10,12-14,26H,4-5,11H2,1H3,(H2,22,24,27).

What are the key properties of 1-[4-(4-hydroxyphenyl)butan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?

1-[4-(4-hydroxyphenyl)butan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea has a molecular weight of 366.43 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-hydroxyphenyl)butan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 55793387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).