tert-butyl N-[3-[2-(1H-1,2,4-triazol-5-yl)propan-2-ylcarbamoyl]phenyl]carbamate

C17H23N5O3 — CID 138013847

IUPACtert-butyl N-[3-[2-(1H-1,2,4-triazol-5-yl)propan-2-ylcarbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)NC(C)(C)c2ncn[nH]2)c1
InChIInChI=1S/C17H23N5O3/c1-16(2,3)25-15(24)20-12-8-6-7-11(9-12)13(23)21-17(4,5)14-18-10-19-22-14/h6-10H,1-5H3,(H,20,24)(H,21,23)(H,18,19,22)
InChIKeyBWFPFOZLAJSQEE-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.82
Rot. Bonds4

About tert-butyl N-[3-[2-(1H-1,2,4-triazol-5-yl)propan-2-ylcarbamoyl]phenyl]carbamate

tert-butyl N-[3-[2-(1H-1,2,4-triazol-5-yl)propan-2-ylcarbamoyl]phenyl]carbamate (PubChem CID 138013847) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(1H-1,2,4-triazol-5-yl)propan-2-ylcarbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(1H-1,2,4-triazol-5-yl)propan-2-ylcarbamoyl]phenyl]carbamate
PubChem CID138013847
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Nametert-butyl N-[3-[2-(1H-1,2,4-triazol-5-yl)propan-2-ylcarbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)NC(C)(C)c2ncn[nH]2)c1
InChIInChI=1S/C17H23N5O3/c1-16(2,3)25-15(24)20-12-8-6-7-11(9-12)13(23)21-17(4,5)14-18-10-19-22-14/h6-10H,1-5H3,(H,20,24)(H,21,23)(H,18,19,22)
InChIKeyBWFPFOZLAJSQEE-UHFFFAOYSA-N
XLogP2.82
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-(tert-butylcarbamoyl)phenyl]carbamate
CID 51204750
2-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid
CID 139196938
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 6951350
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
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tert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate
CID 166833071
tert-butyl N-[3-[[2,6-di(propan-2-yl)phenyl]carbamoyl]phenyl]carbamate
CID 9191948
tert-butyl N-[3-[(3-pyridin-4-yloxyphenyl)carbamoyl]phenyl]carbamate
CID 157042654
tert-butyl N-(3-pyridin-2-ylphenyl)carbamate
CID 53419021
tert-butyl N-[3-[(2,4-dimethylphenyl)carbamoyl]phenyl]carbamate
CID 7667817
tert-butyl N-[3-(piperidin-1-ylcarbamoyl)phenyl]carbamate
CID 9272226
tert-butyl N-[3-(3-methylbutylcarbamoyl)phenyl]carbamate
CID 27667153

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(1H-1,2,4-triazol-5-yl)propan-2-ylcarbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(1H-1,2,4-triazol-5-yl)propan-2-ylcarbamoyl]phenyl]carbamate (CID 138013847) is tert-butyl N-[3-[2-(1H-1,2,4-triazol-5-yl)propan-2-ylcarbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(1H-1,2,4-triazol-5-yl)propan-2-ylcarbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(1H-1,2,4-triazol-5-yl)propan-2-ylcarbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(C(=O)NC(C)(C)c2ncn[nH]2)c1.
What is the InChIKey of tert-butyl N-[3-[2-(1H-1,2,4-triazol-5-yl)propan-2-ylcarbamoyl]phenyl]carbamate?
The InChIKey is BWFPFOZLAJSQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-16(2,3)25-15(24)20-12-8-6-7-11(9-12)13(23)21-17(4,5)14-18-10-19-22-14/h6-10H,1-5H3,(H,20,24)(H,21,23)(H,18,19,22).
What are the key properties of tert-butyl N-[3-[2-(1H-1,2,4-triazol-5-yl)propan-2-ylcarbamoyl]phenyl]carbamate?
tert-butyl N-[3-[2-(1H-1,2,4-triazol-5-yl)propan-2-ylcarbamoyl]phenyl]carbamate has a molecular weight of 345.40 g/mol, XLogP of 2.82, 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-[2-(1H-1,2,4-triazol-5-yl)propan-2-ylcarbamoyl]phenyl]carbamate is sourced from PubChem (CID 138013847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).