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

C13H17N5O2 — CID 71124077

IUPACtert-butyl N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C13H17N5O2/c1-13(2,3)20-12(19)15-8-10-16-11(18-17-10)9-4-6-14-7-5-9/h4-7H,8H2,1-3H3,(H,15,19)(H,16,17,18)
InChIKeyQXQCIIZSORSGNK-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.89
Rot. Bonds3

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

tert-butyl N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate (PubChem CID 71124077) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is tert-butyl N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate
PubChem CID71124077
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Nametert-butyl N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C13H17N5O2/c1-13(2,3)20-12(19)15-8-10-16-11(18-17-10)9-4-6-14-7-5-9/h4-7H,8H2,1-3H3,(H,15,19)(H,16,17,18)
InChIKeyQXQCIIZSORSGNK-UHFFFAOYSA-N
XLogP1.89
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[3-(4-acetamidophenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamate
CID 71873191
tert-butyl N-[(1S)-2-oxo-1-phenyl-2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]ethyl]carbamate;2,2,2-trifluoroacetic acid
CID 117074437
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-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]carbamate
CID 56770463
4-amino-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 82569633
tert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate
CID 56524351
1-(2-methylbutyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]urea
CID 155951877
N-methyl-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methanamine;dihydrochloride
CID 162335175
N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazole-2-carboxamide
CID 25106890
2-hydroxy-4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 25106894
2-(3-methyl-1,2-oxazol-5-yl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide
CID 91760353
3-phenoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 117074450

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate (CID 71124077) is tert-butyl N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1nc(-c2ccncc2)n[nH]1.
What is the InChIKey of tert-butyl N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate?
The InChIKey is QXQCIIZSORSGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-13(2,3)20-12(19)15-8-10-16-11(18-17-10)9-4-6-14-7-5-9/h4-7H,8H2,1-3H3,(H,15,19)(H,16,17,18).
What are the key properties of tert-butyl N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate?
tert-butyl N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate has a molecular weight of 275.31 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate is sourced from PubChem (CID 71124077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).