2-[2-(4-chloro-2-methylphenyl)-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]-4-propan-2-ylmorpholine

C23H33ClN4O — CID 155966267

IUPAC2-[2-(4-chloro-2-methylphenyl)-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]-4-propan-2-ylmorpholine
SMILESCc1cc(Cl)ccc1-n1nc(CC2CCCCC2)nc1C1CN(C(C)C)CCO1
InChIInChI=1S/C23H33ClN4O/c1-16(2)27-11-12-29-21(15-27)23-25-22(14-18-7-5-4-6-8-18)26-28(23)20-10-9-19(24)13-17(20)3/h9-10,13,16,18,21H,4-8,11-12,14-15H2,1-3H3
InChIKeySDCPNRFHOZUENB-UHFFFAOYSA-N
MW417.00 g/mol
LogP5.13
Rot. Bonds5

About 2-[2-(4-chloro-2-methylphenyl)-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]-4-propan-2-ylmorpholine

2-[2-(4-chloro-2-methylphenyl)-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]-4-propan-2-ylmorpholine (PubChem CID 155966267) has the molecular formula C23H33ClN4O and a molecular weight of 417.00 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-methylphenyl)-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]-4-propan-2-ylmorpholine.

Molecular Properties

Compound Name2-[2-(4-chloro-2-methylphenyl)-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]-4-propan-2-ylmorpholine
PubChem CID155966267
Molecular FormulaC23H33ClN4O
Molecular Weight417.00 g/mol
Exact Mass416.23
IUPAC Name2-[2-(4-chloro-2-methylphenyl)-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]-4-propan-2-ylmorpholine
SMILESCc1cc(Cl)ccc1-n1nc(CC2CCCCC2)nc1C1CN(C(C)C)CCO1
InChIInChI=1S/C23H33ClN4O/c1-16(2)27-11-12-29-21(15-27)23-25-22(14-18-7-5-4-6-8-18)26-28(23)20-10-9-19(24)13-17(20)3/h9-10,13,16,18,21H,4-8,11-12,14-15H2,1-3H3
InChIKeySDCPNRFHOZUENB-UHFFFAOYSA-N
XLogP5.13
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.00
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-2-methylphenyl)-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]-4-propan-2-ylmorpholine?
The IUPAC name of 2-[2-(4-chloro-2-methylphenyl)-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]-4-propan-2-ylmorpholine (CID 155966267) is 2-[2-(4-chloro-2-methylphenyl)-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]-4-propan-2-ylmorpholine.
What is the SMILES notation for 2-[2-(4-chloro-2-methylphenyl)-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]-4-propan-2-ylmorpholine?
The canonical SMILES for 2-[2-(4-chloro-2-methylphenyl)-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]-4-propan-2-ylmorpholine is Cc1cc(Cl)ccc1-n1nc(CC2CCCCC2)nc1C1CN(C(C)C)CCO1.
What is the InChIKey of 2-[2-(4-chloro-2-methylphenyl)-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]-4-propan-2-ylmorpholine?
The InChIKey is SDCPNRFHOZUENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN4O/c1-16(2)27-11-12-29-21(15-27)23-25-22(14-18-7-5-4-6-8-18)26-28(23)20-10-9-19(24)13-17(20)3/h9-10,13,16,18,21H,4-8,11-12,14-15H2,1-3H3.
What are the key properties of 2-[2-(4-chloro-2-methylphenyl)-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]-4-propan-2-ylmorpholine?
2-[2-(4-chloro-2-methylphenyl)-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]-4-propan-2-ylmorpholine has a molecular weight of 417.00 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-2-methylphenyl)-5-(cyclohexylmethyl)-1,2,4-triazol-3-yl]-4-propan-2-ylmorpholine is sourced from PubChem (CID 155966267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).