tert-butyl N-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]phenyl]carbamate

C16H21N5O3 — CID 125130901

IUPACtert-butyl N-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NCCc2ncn[nH]2)cc1
InChIInChI=1S/C16H21N5O3/c1-16(2,3)24-15(23)20-12-6-4-11(5-7-12)14(22)17-9-8-13-18-10-19-21-13/h4-7,10H,8-9H2,1-3H3,(H,17,22)(H,20,23)(H,18,19,21)
InChIKeyYOTWCMPWTCZJOX-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.12
Rot. Bonds5

About tert-butyl N-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]phenyl]carbamate

tert-butyl N-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]phenyl]carbamate (PubChem CID 125130901) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]phenyl]carbamate
PubChem CID125130901
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Nametert-butyl N-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NCCc2ncn[nH]2)cc1
InChIInChI=1S/C16H21N5O3/c1-16(2,3)24-15(23)20-12-6-4-11(5-7-12)14(22)17-9-8-13-18-10-19-21-13/h4-7,10H,8-9H2,1-3H3,(H,17,22)(H,20,23)(H,18,19,21)
InChIKeyYOTWCMPWTCZJOX-UHFFFAOYSA-N
XLogP2.12
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(methylamino)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64523789
tert-butyl N-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]carbamate
CID 9268246
tert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate
CID 55736690
tert-butyl N-[4-(2-thiophen-2-ylethylcarbamoyl)phenyl]carbamate
CID 27770407
4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 64525294
4-tert-butyl-N-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]benzamide
CID 122142700
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 64546842
tert-butyl N-[4-(2-methylsulfanylethylcarbamoyl)phenyl]carbamate
CID 60666349
tert-butyl N-[4-(2-phenoxyethylcarbamoyl)phenyl]carbamate
CID 27758271
tert-butyl N-[3-methyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butyl]carbamate
CID 107442304
3-hydroxy-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64548149
tert-butyl N-[4-[2-[4-(difluoromethoxy)phenyl]ethylcarbamoyl]phenyl]carbamate
CID 55396791

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]phenyl]carbamate (CID 125130901) is tert-butyl N-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)NCCc2ncn[nH]2)cc1.
What is the InChIKey of tert-butyl N-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]phenyl]carbamate?
The InChIKey is YOTWCMPWTCZJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-16(2,3)24-15(23)20-12-6-4-11(5-7-12)14(22)17-9-8-13-18-10-19-21-13/h4-7,10H,8-9H2,1-3H3,(H,17,22)(H,20,23)(H,18,19,21).
What are the key properties of tert-butyl N-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]phenyl]carbamate?
tert-butyl N-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]phenyl]carbamate has a molecular weight of 331.38 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]phenyl]carbamate is sourced from PubChem (CID 125130901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).