benzyl N-[3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enyl]carbamate

C19H18N4O2 — CID 169472847

IUPACbenzyl N-[3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1ccc(-n2cncn2)cc1)OCc1ccccc1
InChIInChI=1S/C19H18N4O2/c24-19(25-13-17-5-2-1-3-6-17)21-12-4-7-16-8-10-18(11-9-16)23-15-20-14-22-23/h1-11,14-15H,12-13H2,(H,21,24)
InChIKeyUTFYWGWNUGJOAM-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.21
Rot. Bonds6

About benzyl N-[3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enyl]carbamate

benzyl N-[3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enyl]carbamate (PubChem CID 169472847) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is benzyl N-[3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enyl]carbamate
PubChem CID169472847
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Namebenzyl N-[3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1ccc(-n2cncn2)cc1)OCc1ccccc1
InChIInChI=1S/C19H18N4O2/c24-19(25-13-17-5-2-1-3-6-17)21-12-4-7-16-8-10-18(11-9-16)23-15-20-14-22-23/h1-11,14-15H,12-13H2,(H,21,24)
InChIKeyUTFYWGWNUGJOAM-UHFFFAOYSA-N
XLogP3.21
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-(3-pyrimidin-5-ylprop-2-enyl)carbamate
CID 169470986
benzyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471202
benzyl N-[3-(4-ethenylphenyl)prop-2-enyl]carbamate
CID 169471136
benzyl N-[3-[4-(methylamino)phenyl]prop-2-enyl]carbamate
CID 169471327
benzyl N-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
CID 169472177
benzyl N-[3-[1-(3-chlorophenyl)pyrazol-4-yl]prop-2-enyl]carbamate
CID 169472960
benzyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate
CID 169471954
benzyl N-[3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]prop-2-enyl]carbamate
CID 169472561
benzyl N-[3-(4-butylphenyl)prop-2-enyl]carbamate
CID 169471837
benzyl N-[3-(4-isocyanatophenyl)prop-2-enyl]carbamate
CID 169471719
benzyl N-[3-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enyl]carbamate
CID 169472339
benzyl N-[3-(1-methylindazol-6-yl)prop-2-enyl]carbamate
CID 169471789

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enyl]carbamate (CID 169472847) is benzyl N-[3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enyl]carbamate is O=C(NCC=Cc1ccc(-n2cncn2)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enyl]carbamate?
The InChIKey is UTFYWGWNUGJOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c24-19(25-13-17-5-2-1-3-6-17)21-12-4-7-16-8-10-18(11-9-16)23-15-20-14-22-23/h1-11,14-15H,12-13H2,(H,21,24).
What are the key properties of benzyl N-[3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enyl]carbamate?
benzyl N-[3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enyl]carbamate has a molecular weight of 334.38 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 169472847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).