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

C22H25FN4O2 — CID 91247283

IUPACtert-butyl N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-N-(3-phenylpropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCc1ccccc1)c1n[nH]c(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H25FN4O2/c1-22(2,3)29-21(28)27(15-7-10-16-8-5-4-6-9-16)20-24-19(25-26-20)17-11-13-18(23)14-12-17/h4-6,8-9,11-14H,7,10,15H2,1-3H3,(H,24,25,26)
InChIKeyIBXKTQOTOXYAIU-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.99
Rot. Bonds6

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

tert-butyl N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-N-(3-phenylpropyl)carbamate (PubChem CID 91247283) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is tert-butyl N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-N-(3-phenylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-N-(3-phenylpropyl)carbamate
PubChem CID91247283
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Nametert-butyl N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-N-(3-phenylpropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCc1ccccc1)c1n[nH]c(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H25FN4O2/c1-22(2,3)29-21(28)27(15-7-10-16-8-5-4-6-9-16)20-24-19(25-26-20)17-11-13-18(23)14-12-17/h4-6,8-9,11-14H,7,10,15H2,1-3H3,(H,24,25,26)
InChIKeyIBXKTQOTOXYAIU-UHFFFAOYSA-N
XLogP4.99
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-(3-phenylpropyl)amino]-5-phenyl-1,3-thiazole-4-carboxylate
CID 143733072
N-(2,4-difluorophenyl)-2,2-dimethyl-N-(3-phenylpropyl)propanamide
CID 19980945
tert-butyl N-(chlorosulfonylmethyl)-N-(3-phenylpropyl)carbamate
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tert-butyl N-phenyl-N-(3-trimethoxysilylpropyl)carbamate
CID 19019620
tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate
CID 167461030
N-methyl-3-phenyl-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)propanamide
CID 166581426
tert-butyl N-[3-(4-fluorophenyl)propyl]-N-piperidin-4-ylcarbamate
CID 156539010
tert-butyl N-hexyl-N-phenylcarbamate
CID 135064745
tert-butyl N-octadecyl-N-phenylcarbamate
CID 174455229
tert-butyl N-(2-aminoquinolin-3-yl)-N-(5-phenylpentanoyl)carbamate
CID 57310082
2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-N-(2-phenylethyl)acetamide
CID 56539392
tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
CID 146018002

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-N-(3-phenylpropyl)carbamate?
The IUPAC name of tert-butyl N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-N-(3-phenylpropyl)carbamate (CID 91247283) is tert-butyl N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-N-(3-phenylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-N-(3-phenylpropyl)carbamate?
The canonical SMILES for tert-butyl N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-N-(3-phenylpropyl)carbamate is CC(C)(C)OC(=O)N(CCCc1ccccc1)c1n[nH]c(-c2ccc(F)cc2)n1.
What is the InChIKey of tert-butyl N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-N-(3-phenylpropyl)carbamate?
The InChIKey is IBXKTQOTOXYAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-22(2,3)29-21(28)27(15-7-10-16-8-5-4-6-9-16)20-24-19(25-26-20)17-11-13-18(23)14-12-17/h4-6,8-9,11-14H,7,10,15H2,1-3H3,(H,24,25,26).
What are the key properties of tert-butyl N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-N-(3-phenylpropyl)carbamate?
tert-butyl N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-N-(3-phenylpropyl)carbamate has a molecular weight of 396.47 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-N-(3-phenylpropyl)carbamate is sourced from PubChem (CID 91247283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).