N-benzyl-1-tert-butyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide

C20H24N4O3 — CID 139004625

IUPACN-benzyl-1-tert-butyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide
SMILESCC(C)(C)n1cnc(C(=O)N(Cc2ccccc2)CC(O)c2ccco2)n1
InChIInChI=1S/C20H24N4O3/c1-20(2,3)24-14-21-18(22-24)19(26)23(12-15-8-5-4-6-9-15)13-16(25)17-10-7-11-27-17/h4-11,14,16,25H,12-13H2,1-3H3
InChIKeyAXDIPZHBAKDAHK-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.00
Rot. Bonds6

About N-benzyl-1-tert-butyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide

N-benzyl-1-tert-butyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide (PubChem CID 139004625) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is N-benzyl-1-tert-butyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-tert-butyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide
PubChem CID139004625
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC NameN-benzyl-1-tert-butyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide
SMILESCC(C)(C)n1cnc(C(=O)N(Cc2ccccc2)CC(O)c2ccco2)n1
InChIInChI=1S/C20H24N4O3/c1-20(2,3)24-14-21-18(22-24)19(26)23(12-15-8-5-4-6-9-15)13-16(25)17-10-7-11-27-17/h4-11,14,16,25H,12-13H2,1-3H3
InChIKeyAXDIPZHBAKDAHK-UHFFFAOYSA-N
XLogP3.00
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]-6-methylpyridine-2-carboxamide
CID 97011240
N-benzyl-2-ethyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-1H-imidazole-5-carboxamide
CID 111969855
N-benzyl-4-cyano-N-[2-(furan-2-yl)-2-hydroxyethyl]benzamide
CID 111969862
N-benzyl-5-chloro-N-[2-(furan-2-yl)-2-hydroxyethyl]furan-2-carboxamide
CID 111969853
N-benzyl-N-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
CID 97011235
N-benzyl-2,4-difluoro-N-[2-(furan-2-yl)-2-hydroxyethyl]-5-methylbenzamide
CID 75425042
(Z)-N-benzyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-2,3-dimethylpent-2-enamide
CID 110025714
N-benzyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 146129495
N-benzyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-3,4-dihydro-2H-pyran-5-carboxamide
CID 84586214
2-(2-aminoethyl)-N-benzyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-1,3-thiazole-4-carboxamide
CID 120638257
2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetic acid
CID 138002762
2-(2-aminoethyl)-N-benzyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120638256

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-tert-butyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-benzyl-1-tert-butyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide (CID 139004625) is N-benzyl-1-tert-butyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-benzyl-1-tert-butyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-benzyl-1-tert-butyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide is CC(C)(C)n1cnc(C(=O)N(Cc2ccccc2)CC(O)c2ccco2)n1.
What is the InChIKey of N-benzyl-1-tert-butyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is AXDIPZHBAKDAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-20(2,3)24-14-21-18(22-24)19(26)23(12-15-8-5-4-6-9-15)13-16(25)17-10-7-11-27-17/h4-11,14,16,25H,12-13H2,1-3H3.
What are the key properties of N-benzyl-1-tert-butyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide?
N-benzyl-1-tert-butyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 368.44 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-tert-butyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 139004625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).