tert-butyl N-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]carbamate

C22H32N4O3 — CID 138484984

IUPACtert-butyl N-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]carbamate
SMILESCc1cccc(OCc2nnc(C3CCC(NC(=O)OC(C)(C)C)CC3)n2C)c1
InChIInChI=1S/C22H32N4O3/c1-15-7-6-8-18(13-15)28-14-19-24-25-20(26(19)5)16-9-11-17(12-10-16)23-21(27)29-22(2,3)4/h6-8,13,16-17H,9-12,14H2,1-5H3,(H,23,27)
InChIKeyKDXPKEQBGPLMOY-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.25
Rot. Bonds5

About tert-butyl N-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]carbamate

tert-butyl N-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]carbamate (PubChem CID 138484984) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is tert-butyl N-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]carbamate
PubChem CID138484984
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Nametert-butyl N-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]carbamate
SMILESCc1cccc(OCc2nnc(C3CCC(NC(=O)OC(C)(C)C)CC3)n2C)c1
InChIInChI=1S/C22H32N4O3/c1-15-7-6-8-18(13-15)28-14-19-24-25-20(26(19)5)16-9-11-17(12-10-16)23-21(27)29-22(2,3)4/h6-8,13,16-17H,9-12,14H2,1-5H3,(H,23,27)
InChIKeyKDXPKEQBGPLMOY-UHFFFAOYSA-N
XLogP4.25
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]carbamate (CID 138484984) is tert-butyl N-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]carbamate is Cc1cccc(OCc2nnc(C3CCC(NC(=O)OC(C)(C)C)CC3)n2C)c1.
What is the InChIKey of tert-butyl N-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]carbamate?
The InChIKey is KDXPKEQBGPLMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-15-7-6-8-18(13-15)28-14-19-24-25-20(26(19)5)16-9-11-17(12-10-16)23-21(27)29-22(2,3)4/h6-8,13,16-17H,9-12,14H2,1-5H3,(H,23,27).
What are the key properties of tert-butyl N-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]carbamate?
tert-butyl N-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]carbamate has a molecular weight of 400.52 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]carbamate is sourced from PubChem (CID 138484984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).