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

C16H21N5O3 — CID 71873191

IUPACtert-butyl N-[[3-(4-acetamidophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
SMILESCC(=O)Nc1ccc(-c2n[nH]c(CNC(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C16H21N5O3/c1-10(22)18-12-7-5-11(6-8-12)14-19-13(20-21-14)9-17-15(23)24-16(2,3)4/h5-8H,9H2,1-4H3,(H,17,23)(H,18,22)(H,19,20,21)
InChIKeyJLBNLIRRHTWMQB-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.45
Rot. Bonds4

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

tert-butyl N-[[3-(4-acetamidophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate (PubChem CID 71873191) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is tert-butyl N-[[3-(4-acetamidophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(4-acetamidophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
PubChem CID71873191
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Nametert-butyl N-[[3-(4-acetamidophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
SMILESCC(=O)Nc1ccc(-c2n[nH]c(CNC(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C16H21N5O3/c1-10(22)18-12-7-5-11(6-8-12)14-19-13(20-21-14)9-17-15(23)24-16(2,3)4/h5-8H,9H2,1-4H3,(H,17,23)(H,18,22)(H,19,20,21)
InChIKeyJLBNLIRRHTWMQB-UHFFFAOYSA-N
XLogP2.45
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate
CID 71124077
tert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate
CID 56524351
tert-butyl N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]carbamate;ethyl 4-(trifluoromethyl)benzenecarboximidate
CID 175943383
tert-butyl N-[[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]methyl]carbamate
CID 59151723
tert-butyl N-[2-(4-acetamidoanilino)ethyl]carbamate
CID 115628869
[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazol-5-yl]phenyl]carbamic acid
CID 141211064
tert-butyl 4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 56524382
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylbutanamide
CID 119776074
4-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
CID 43840001
tert-butyl N-[[3-(3-aminopropyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
CID 66486695
ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-1,2,4-triazol-3-yl]acetate
CID 126666038
2-(4-chlorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylpropanamide
CID 56524266

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(4-acetamidophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(4-acetamidophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate (CID 71873191) is tert-butyl N-[[3-(4-acetamidophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(4-acetamidophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(4-acetamidophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate is CC(=O)Nc1ccc(-c2n[nH]c(CNC(=O)OC(C)(C)C)n2)cc1.
What is the InChIKey of tert-butyl N-[[3-(4-acetamidophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate?
The InChIKey is JLBNLIRRHTWMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-10(22)18-12-7-5-11(6-8-12)14-19-13(20-21-14)9-17-15(23)24-16(2,3)4/h5-8H,9H2,1-4H3,(H,17,23)(H,18,22)(H,19,20,21).
What are the key properties of tert-butyl N-[[3-(4-acetamidophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate?
tert-butyl N-[[3-(4-acetamidophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate has a molecular weight of 331.38 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(4-acetamidophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate is sourced from PubChem (CID 71873191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).