1-(1-phenylpiperidin-4-yl)-3-[4-(triazol-2-yl)phenyl]urea

C20H22N6O — CID 86830732

IUPAC1-(1-phenylpiperidin-4-yl)-3-[4-(triazol-2-yl)phenyl]urea
SMILESO=C(Nc1ccc(-n2nccn2)cc1)NC1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H22N6O/c27-20(23-16-6-8-19(9-7-16)26-21-12-13-22-26)24-17-10-14-25(15-11-17)18-4-2-1-3-5-18/h1-9,12-13,17H,10-11,14-15H2,(H2,23,24,27)
InChIKeyONSBTYNMHKREKJ-UHFFFAOYSA-N
MW362.44 g/mol
LogP3.06
Rot. Bonds4

About 1-(1-phenylpiperidin-4-yl)-3-[4-(triazol-2-yl)phenyl]urea

1-(1-phenylpiperidin-4-yl)-3-[4-(triazol-2-yl)phenyl]urea (PubChem CID 86830732) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 1-(1-phenylpiperidin-4-yl)-3-[4-(triazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(1-phenylpiperidin-4-yl)-3-[4-(triazol-2-yl)phenyl]urea
PubChem CID86830732
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name1-(1-phenylpiperidin-4-yl)-3-[4-(triazol-2-yl)phenyl]urea
SMILESO=C(Nc1ccc(-n2nccn2)cc1)NC1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H22N6O/c27-20(23-16-6-8-19(9-7-16)26-21-12-13-22-26)24-17-10-14-25(15-11-17)18-4-2-1-3-5-18/h1-9,12-13,17H,10-11,14-15H2,(H2,23,24,27)
InChIKeyONSBTYNMHKREKJ-UHFFFAOYSA-N
XLogP3.06
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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1-(2-methyltetrazol-5-yl)-3-(1-phenylpiperidin-4-yl)urea
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1-[(3S)-1-phenylpyrrolidin-3-yl]-3-(1-pyrimidin-2-ylpyrazol-4-yl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylpiperidin-4-yl)-3-[4-(triazol-2-yl)phenyl]urea?
The IUPAC name of 1-(1-phenylpiperidin-4-yl)-3-[4-(triazol-2-yl)phenyl]urea (CID 86830732) is 1-(1-phenylpiperidin-4-yl)-3-[4-(triazol-2-yl)phenyl]urea.
What is the SMILES notation for 1-(1-phenylpiperidin-4-yl)-3-[4-(triazol-2-yl)phenyl]urea?
The canonical SMILES for 1-(1-phenylpiperidin-4-yl)-3-[4-(triazol-2-yl)phenyl]urea is O=C(Nc1ccc(-n2nccn2)cc1)NC1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-(1-phenylpiperidin-4-yl)-3-[4-(triazol-2-yl)phenyl]urea?
The InChIKey is ONSBTYNMHKREKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c27-20(23-16-6-8-19(9-7-16)26-21-12-13-22-26)24-17-10-14-25(15-11-17)18-4-2-1-3-5-18/h1-9,12-13,17H,10-11,14-15H2,(H2,23,24,27).
What are the key properties of 1-(1-phenylpiperidin-4-yl)-3-[4-(triazol-2-yl)phenyl]urea?
1-(1-phenylpiperidin-4-yl)-3-[4-(triazol-2-yl)phenyl]urea has a molecular weight of 362.44 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylpiperidin-4-yl)-3-[4-(triazol-2-yl)phenyl]urea is sourced from PubChem (CID 86830732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).