tert-butyl N-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]carbamate

C15H18FN5O3 — CID 56785801

IUPACtert-butyl N-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1n[nH]c(-c2ccccc2F)n1
InChIInChI=1S/C15H18FN5O3/c1-15(2,3)24-14(23)17-8-11(22)18-13-19-12(20-21-13)9-6-4-5-7-10(9)16/h4-7H,8H2,1-3H3,(H,17,23)(H2,18,19,20,21,22)
InChIKeyCJMBOLZQHRRABM-UHFFFAOYSA-N
MW335.34 g/mol
LogP2.07
Rot. Bonds4

About tert-butyl N-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]carbamate (PubChem CID 56785801) has the molecular formula C15H18FN5O3 and a molecular weight of 335.34 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]carbamate
PubChem CID56785801
Molecular FormulaC15H18FN5O3
Molecular Weight335.34 g/mol
Exact Mass335.14
IUPAC Nametert-butyl N-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1n[nH]c(-c2ccccc2F)n1
InChIInChI=1S/C15H18FN5O3/c1-15(2,3)24-14(23)17-8-11(22)18-13-19-12(20-21-13)9-6-4-5-7-10(9)16/h4-7H,8H2,1-3H3,(H,17,23)(H2,18,19,20,21,22)
InChIKeyCJMBOLZQHRRABM-UHFFFAOYSA-N
XLogP2.07
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]carbamate (CID 56785801) is tert-butyl N-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1n[nH]c(-c2ccccc2F)n1.
What is the InChIKey of tert-butyl N-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is CJMBOLZQHRRABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5O3/c1-15(2,3)24-14(23)17-8-11(22)18-13-19-12(20-21-13)9-6-4-5-7-10(9)16/h4-7H,8H2,1-3H3,(H,17,23)(H2,18,19,20,21,22).
What are the key properties of tert-butyl N-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 335.34 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 56785801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).