1-[1-(4-chlorophenyl)triazol-4-yl]-3-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]urea

C25H27ClN8O2 — CID 86581851

IUPAC1-[1-(4-chlorophenyl)triazol-4-yl]-3-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]urea
SMILESN#Cc1cc(NC(=O)Nc2cn(-c3ccc(Cl)cc3)nn2)ccc1N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C25H27ClN8O2/c26-19-1-4-22(5-2-19)34-17-24(30-31-34)29-25(35)28-20-3-6-23(18(15-20)16-27)33-9-7-21(8-10-33)32-11-13-36-14-12-32/h1-6,15,17,21H,7-14H2,(H2,28,29,35)
InChIKeyRNGXSNOODYYFCW-UHFFFAOYSA-N
MW507.00 g/mol
LogP3.74
Rot. Bonds5

About 1-[1-(4-chlorophenyl)triazol-4-yl]-3-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]urea

1-[1-(4-chlorophenyl)triazol-4-yl]-3-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]urea (PubChem CID 86581851) has the molecular formula C25H27ClN8O2 and a molecular weight of 507.00 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)triazol-4-yl]-3-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)triazol-4-yl]-3-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]urea
PubChem CID86581851
Molecular FormulaC25H27ClN8O2
Molecular Weight507.00 g/mol
Exact Mass506.19
IUPAC Name1-[1-(4-chlorophenyl)triazol-4-yl]-3-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]urea
SMILESN#Cc1cc(NC(=O)Nc2cn(-c3ccc(Cl)cc3)nn2)ccc1N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C25H27ClN8O2/c26-19-1-4-22(5-2-19)34-17-24(30-31-34)29-25(35)28-20-3-6-23(18(15-20)16-27)33-9-7-21(8-10-33)32-11-13-36-14-12-32/h1-6,15,17,21H,7-14H2,(H2,28,29,35)
InChIKeyRNGXSNOODYYFCW-UHFFFAOYSA-N
XLogP3.74
TPSA111.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.00
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)triazol-4-yl]-3-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]urea?
The IUPAC name of 1-[1-(4-chlorophenyl)triazol-4-yl]-3-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]urea (CID 86581851) is 1-[1-(4-chlorophenyl)triazol-4-yl]-3-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)triazol-4-yl]-3-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)triazol-4-yl]-3-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]urea is N#Cc1cc(NC(=O)Nc2cn(-c3ccc(Cl)cc3)nn2)ccc1N1CCC(N2CCOCC2)CC1.
What is the InChIKey of 1-[1-(4-chlorophenyl)triazol-4-yl]-3-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]urea?
The InChIKey is RNGXSNOODYYFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O2/c26-19-1-4-22(5-2-19)34-17-24(30-31-34)29-25(35)28-20-3-6-23(18(15-20)16-27)33-9-7-21(8-10-33)32-11-13-36-14-12-32/h1-6,15,17,21H,7-14H2,(H2,28,29,35).
What are the key properties of 1-[1-(4-chlorophenyl)triazol-4-yl]-3-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]urea?
1-[1-(4-chlorophenyl)triazol-4-yl]-3-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]urea has a molecular weight of 507.00 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)triazol-4-yl]-3-[3-cyano-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]urea is sourced from PubChem (CID 86581851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).