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

C22H25FN4O2 — CID 67236069

IUPACtert-butyl N-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCc1ccccc1)c1nc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C22H25FN4O2/c1-22(2,3)29-21(28)24-18(14-9-15-7-5-4-6-8-15)20-25-19(26-27-20)16-10-12-17(23)13-11-16/h4-8,10-13,18H,9,14H2,1-3H3,(H,24,28)(H,25,26,27)
InChIKeySYPCJXFMCQIAMM-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.81
Rot. Bonds6

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

tert-butyl N-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate (PubChem CID 67236069) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate
PubChem CID67236069
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Nametert-butyl N-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCc1ccccc1)c1nc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C22H25FN4O2/c1-22(2,3)29-21(28)24-18(14-9-15-7-5-4-6-8-15)20-25-19(26-27-20)16-10-12-17(23)13-11-16/h4-8,10-13,18H,9,14H2,1-3H3,(H,24,28)(H,25,26,27)
InChIKeySYPCJXFMCQIAMM-UHFFFAOYSA-N
XLogP4.81
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-[(1S)-2-phenyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide
CID 66674351
[5-((S)-1-tert-Butoxycarbonylamino-2-phenyl-ethyl)-4H-[1,2,4]triazol-3-yl]-acetic acid ethyl ester
CID 10643137
2-{[5-(4-Fluorophenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(4-phenylbutan-2-YL)acetamide
CID 16029960
2-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide
CID 87052071
N-[(3-fluorophenyl)methyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
CID 87052087
2-(3-Fluorophenyl)-1-{2-[5-(4-fluorophenyl)-4H-1,2,4-triazol-3-YL]pyrrolidin-1-YL}ethan-1-one
CID 124071911
2-[5-(4-Fluorophenyl)-4H-1,2,4-triazol-3-YL]-N-(propan-2-YL)pyrrolidine-1-carboxamide
CID 124071915
tert-butyl N-((3-(4-aminophenyl)-1H-1,2,4-triazol-5-yl)methyl)carbamate
CID 54592906
1-benzyl-3-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]urea
CID 3232159
N-cyclohexyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetamide
CID 53168691
N-benzyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
CID 71686910
1-[2-(5-Phenyl-4H-1,2,4-triazol-3-YL)piperidin-1-YL]ethan-1-one
CID 110194775

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate (CID 67236069) is tert-butyl N-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate is CC(C)(C)OC(=O)NC(CCc1ccccc1)c1nc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of tert-butyl N-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate?
The InChIKey is SYPCJXFMCQIAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-22(2,3)29-21(28)24-18(14-9-15-7-5-4-6-8-15)20-25-19(26-27-20)16-10-12-17(23)13-11-16/h4-8,10-13,18H,9,14H2,1-3H3,(H,24,28)(H,25,26,27).
What are the key properties of tert-butyl N-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate?
tert-butyl N-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate has a molecular weight of 396.47 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate is sourced from PubChem (CID 67236069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).