5-tert-butyl-N-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide

C12H20N4O3 — CID 106102988

IUPAC5-tert-butyl-N-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)(C)c1nc(C(=O)NCC2(O)CCOC2)n[nH]1
InChIInChI=1S/C12H20N4O3/c1-11(2,3)10-14-8(15-16-10)9(17)13-6-12(18)4-5-19-7-12/h18H,4-7H2,1-3H3,(H,13,17)(H,14,15,16)
InChIKeyRTKVRWHIEDPQOH-UHFFFAOYSA-N
MW268.32 g/mol
LogP-0.02
Rot. Bonds3

About 5-tert-butyl-N-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide

5-tert-butyl-N-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 106102988) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 5-tert-butyl-N-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID106102988
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name5-tert-butyl-N-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)(C)c1nc(C(=O)NCC2(O)CCOC2)n[nH]1
InChIInChI=1S/C12H20N4O3/c1-11(2,3)10-14-8(15-16-10)9(17)13-6-12(18)4-5-19-7-12/h18H,4-7H2,1-3H3,(H,13,17)(H,14,15,16)
InChIKeyRTKVRWHIEDPQOH-UHFFFAOYSA-N
XLogP-0.02
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-N-[(4-hydroxyoxan-4-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 81131094
4-amino-5-ethyl-N-[(3-hydroxyoxolan-3-yl)methyl]-1H-pyrazole-3-carboxamide
CID 114143262
N-[(3-hydroxyoxolan-3-yl)methyl]-3,3-dimethylbutanamide
CID 103849517
1-(4-tert-butylphenyl)-3-[[(3R)-3-hydroxyoxolan-3-yl]methyl]urea
CID 129397882
N-[(3-hydroxyoxolan-3-yl)methyl]-1H-indazole-5-carboxamide
CID 103848874
N-[(3-hydroxyoxolan-3-yl)methyl]furan-3-carboxamide
CID 103848998
N-[(3-hydroxyoxolan-3-yl)methyl]-4-methyl-1,2-oxazole-5-carboxamide
CID 103849615
(2S)-2-amino-N-[(3-hydroxyoxolan-3-yl)methyl]-3,3-dimethylbutanamide
CID 106101444
5-tert-butyl-N-[(4-ethylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 106900631
N-[(3-hydroxyoxolan-3-yl)methyl]-3-methyl-1,2-thiazole-4-carboxamide
CID 136521180
N-[(3-hydroxyoxolan-3-yl)methyl]-2-methoxypyridine-3-carboxamide
CID 113337975
2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)-N-[(3-hydroxyoxolan-3-yl)methyl]acetamide
CID 106102844

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide (CID 106102988) is 5-tert-butyl-N-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide is CC(C)(C)c1nc(C(=O)NCC2(O)CCOC2)n[nH]1.
What is the InChIKey of 5-tert-butyl-N-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is RTKVRWHIEDPQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-11(2,3)10-14-8(15-16-10)9(17)13-6-12(18)4-5-19-7-12/h18H,4-7H2,1-3H3,(H,13,17)(H,14,15,16).
What are the key properties of 5-tert-butyl-N-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide?
5-tert-butyl-N-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 268.32 g/mol, XLogP of -0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(3-hydroxyoxolan-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 106102988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).