benzyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate

C24H22N4O3 — CID 118721223

IUPACbenzyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate
SMILESCOc1ccc(-c2ncn(-c3cc(C)ccc3NC(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C24H22N4O3/c1-17-8-13-21(26-24(29)31-15-18-6-4-3-5-7-18)22(14-17)28-16-25-23(27-28)19-9-11-20(30-2)12-10-19/h3-14,16H,15H2,1-2H3,(H,26,29)
InChIKeyUVYWFGUROPUSSY-UHFFFAOYSA-N
MW414.47 g/mol
LogP5.00
Rot. Bonds6

About benzyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate

benzyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate (PubChem CID 118721223) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is benzyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate
PubChem CID118721223
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Namebenzyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate
SMILESCOc1ccc(-c2ncn(-c3cc(C)ccc3NC(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C24H22N4O3/c1-17-8-13-21(26-24(29)31-15-18-6-4-3-5-7-18)22(14-17)28-16-25-23(27-28)19-9-11-20(30-2)12-10-19/h3-14,16H,15H2,1-2H3,(H,26,29)
InChIKeyUVYWFGUROPUSSY-UHFFFAOYSA-N
XLogP5.00
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 11522379
CID 11522379
CID 118721216
CID 118721216
CID 118721217
CID 118721217
CID 118721219
CID 118721219
CID 118721483
CID 118721483
CID 155543492
CID 155543492
CID 118721220
CID 118721220
CID 118721221
CID 118721221
CID 118721222
CID 118721222
CID 45970524
CID 45970524
CID 45970520
CID 45970520
CID 50913059
CID 50913059

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate?
The IUPAC name of benzyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate (CID 118721223) is benzyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate.
What is the SMILES notation for benzyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate?
The canonical SMILES for benzyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate is COc1ccc(-c2ncn(-c3cc(C)ccc3NC(=O)OCc3ccccc3)n2)cc1.
What is the InChIKey of benzyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate?
The InChIKey is UVYWFGUROPUSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-17-8-13-21(26-24(29)31-15-18-6-4-3-5-7-18)22(14-17)28-16-25-23(27-28)19-9-11-20(30-2)12-10-19/h3-14,16H,15H2,1-2H3,(H,26,29).
What are the key properties of benzyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate?
benzyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate has a molecular weight of 414.47 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-4-methylphenyl]carbamate is sourced from PubChem (CID 118721223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).