1-cyclohexyl-1-[(2R)-2-hydroxy-2-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea

C21H25N5O2 — CID 97437062

IUPAC1-cyclohexyl-1-[(2R)-2-hydroxy-2-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea
SMILESO=C(Nc1cccn2cnnc12)N(C[C@H](O)c1ccccc1)C1CCCCC1
InChIInChI=1S/C21H25N5O2/c27-19(16-8-3-1-4-9-16)14-26(17-10-5-2-6-11-17)21(28)23-18-12-7-13-25-15-22-24-20(18)25/h1,3-4,7-9,12-13,15,17,19,27H,2,5-6,10-11,14H2,(H,23,28)/t19-/m0/s1
InChIKeyJUDSYOCZJHAXGB-IBGZPJMESA-N
MW379.46 g/mol
LogP3.63
Rot. Bonds5

About 1-cyclohexyl-1-[(2R)-2-hydroxy-2-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea

1-cyclohexyl-1-[(2R)-2-hydroxy-2-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea (PubChem CID 97437062) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-cyclohexyl-1-[(2R)-2-hydroxy-2-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea.

Molecular Properties

Compound Name1-cyclohexyl-1-[(2R)-2-hydroxy-2-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea
PubChem CID97437062
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name1-cyclohexyl-1-[(2R)-2-hydroxy-2-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea
SMILESO=C(Nc1cccn2cnnc12)N(C[C@H](O)c1ccccc1)C1CCCCC1
InChIInChI=1S/C21H25N5O2/c27-19(16-8-3-1-4-9-16)14-26(17-10-5-2-6-11-17)21(28)23-18-12-7-13-25-15-22-24-20(18)25/h1,3-4,7-9,12-13,15,17,19,27H,2,5-6,10-11,14H2,(H,23,28)/t19-/m0/s1
InChIKeyJUDSYOCZJHAXGB-IBGZPJMESA-N
XLogP3.63
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-[(2R)-2-hydroxy-2-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea?
The IUPAC name of 1-cyclohexyl-1-[(2R)-2-hydroxy-2-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea (CID 97437062) is 1-cyclohexyl-1-[(2R)-2-hydroxy-2-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea.
What is the SMILES notation for 1-cyclohexyl-1-[(2R)-2-hydroxy-2-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea?
The canonical SMILES for 1-cyclohexyl-1-[(2R)-2-hydroxy-2-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea is O=C(Nc1cccn2cnnc12)N(C[C@H](O)c1ccccc1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-1-[(2R)-2-hydroxy-2-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea?
The InChIKey is JUDSYOCZJHAXGB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N5O2/c27-19(16-8-3-1-4-9-16)14-26(17-10-5-2-6-11-17)21(28)23-18-12-7-13-25-15-22-24-20(18)25/h1,3-4,7-9,12-13,15,17,19,27H,2,5-6,10-11,14H2,(H,23,28)/t19-/m0/s1.
What are the key properties of 1-cyclohexyl-1-[(2R)-2-hydroxy-2-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea?
1-cyclohexyl-1-[(2R)-2-hydroxy-2-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea has a molecular weight of 379.46 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-[(2R)-2-hydroxy-2-phenylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)urea is sourced from PubChem (CID 97437062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).