benzyl N-[3-fluoro-4-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]phenyl]carbamate

C23H19FN4O2 — CID 141479292

IUPACbenzyl N-[3-fluoro-4-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]phenyl]carbamate
SMILESO=C(Nc1ccc(-c2ccc(Cc3ncn[nH]3)cc2)c(F)c1)OCc1ccccc1
InChIInChI=1S/C23H19FN4O2/c24-21-13-19(27-23(29)30-14-17-4-2-1-3-5-17)10-11-20(21)18-8-6-16(7-9-18)12-22-25-15-26-28-22/h1-11,13,15H,12,14H2,(H,27,29)(H,25,26,28)
InChIKeyJPGMFFCNOVWKMV-UHFFFAOYSA-N
MW402.43 g/mol
LogP4.95
Rot. Bonds6

About benzyl N-[3-fluoro-4-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]phenyl]carbamate

benzyl N-[3-fluoro-4-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]phenyl]carbamate (PubChem CID 141479292) has the molecular formula C23H19FN4O2 and a molecular weight of 402.43 g/mol. Its IUPAC name is benzyl N-[3-fluoro-4-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-fluoro-4-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]phenyl]carbamate
PubChem CID141479292
Molecular FormulaC23H19FN4O2
Molecular Weight402.43 g/mol
Exact Mass402.15
IUPAC Namebenzyl N-[3-fluoro-4-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]phenyl]carbamate
SMILESO=C(Nc1ccc(-c2ccc(Cc3ncn[nH]3)cc2)c(F)c1)OCc1ccccc1
InChIInChI=1S/C23H19FN4O2/c24-21-13-19(27-23(29)30-14-17-4-2-1-3-5-17)10-11-20(21)18-8-6-16(7-9-18)12-22-25-15-26-28-22/h1-11,13,15H,12,14H2,(H,27,29)(H,25,26,28)
InChIKeyJPGMFFCNOVWKMV-UHFFFAOYSA-N
XLogP4.95
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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benzyl N-[4-(chlorooxymethyl)phenyl]carbamate
CID 70641351
N-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]acetamide
CID 59942874
benzyl N-[4-(3-fluoro-5-hydroxyphenyl)phenyl]carbamate
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benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
ethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate
CID 67154749
[3-fluoro-4-[4-[[2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-5-methyl-1,3-oxazole-4-carbonyl]oxymethyl]-1,3-oxazol-2-yl]phenyl]carbamic acid
CID 68772368

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-fluoro-4-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]phenyl]carbamate?
The IUPAC name of benzyl N-[3-fluoro-4-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]phenyl]carbamate (CID 141479292) is benzyl N-[3-fluoro-4-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[3-fluoro-4-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]phenyl]carbamate?
The canonical SMILES for benzyl N-[3-fluoro-4-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]phenyl]carbamate is O=C(Nc1ccc(-c2ccc(Cc3ncn[nH]3)cc2)c(F)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-fluoro-4-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]phenyl]carbamate?
The InChIKey is JPGMFFCNOVWKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2/c24-21-13-19(27-23(29)30-14-17-4-2-1-3-5-17)10-11-20(21)18-8-6-16(7-9-18)12-22-25-15-26-28-22/h1-11,13,15H,12,14H2,(H,27,29)(H,25,26,28).
What are the key properties of benzyl N-[3-fluoro-4-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]phenyl]carbamate?
benzyl N-[3-fluoro-4-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]phenyl]carbamate has a molecular weight of 402.43 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-fluoro-4-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]phenyl]carbamate is sourced from PubChem (CID 141479292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).