tert-butyl-(3-methyl-1,2,4-triazol-4-yl)carbamic acid

C8H14N4O2 — CID 57371746

IUPACtert-butyl-(3-methyl-1,2,4-triazol-4-yl)carbamic acid
SMILESCc1nncn1N(C(=O)O)C(C)(C)C
InChIInChI=1S/C8H14N4O2/c1-6-10-9-5-11(6)12(7(13)14)8(2,3)4/h5H,1-4H3,(H,13,14)
InChIKeyYZSNHYFUQWMGKF-UHFFFAOYSA-N
MW198.23 g/mol
LogP1.00
Rot. Bonds1

About tert-butyl-(3-methyl-1,2,4-triazol-4-yl)carbamic acid

tert-butyl-(3-methyl-1,2,4-triazol-4-yl)carbamic acid (PubChem CID 57371746) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is tert-butyl-(3-methyl-1,2,4-triazol-4-yl)carbamic acid.

Molecular Properties

Compound Nametert-butyl-(3-methyl-1,2,4-triazol-4-yl)carbamic acid
PubChem CID57371746
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Nametert-butyl-(3-methyl-1,2,4-triazol-4-yl)carbamic acid
SMILESCc1nncn1N(C(=O)O)C(C)(C)C
InChIInChI=1S/C8H14N4O2/c1-6-10-9-5-11(6)12(7(13)14)8(2,3)4/h5H,1-4H3,(H,13,14)
InChIKeyYZSNHYFUQWMGKF-UHFFFAOYSA-N
XLogP1.00
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-(3-methyl-1,2,4-triazol-4-yl)carbamic acid?
The IUPAC name of tert-butyl-(3-methyl-1,2,4-triazol-4-yl)carbamic acid (CID 57371746) is tert-butyl-(3-methyl-1,2,4-triazol-4-yl)carbamic acid.
What is the SMILES notation for tert-butyl-(3-methyl-1,2,4-triazol-4-yl)carbamic acid?
The canonical SMILES for tert-butyl-(3-methyl-1,2,4-triazol-4-yl)carbamic acid is Cc1nncn1N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-(3-methyl-1,2,4-triazol-4-yl)carbamic acid?
The InChIKey is YZSNHYFUQWMGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-6-10-9-5-11(6)12(7(13)14)8(2,3)4/h5H,1-4H3,(H,13,14).
What are the key properties of tert-butyl-(3-methyl-1,2,4-triazol-4-yl)carbamic acid?
tert-butyl-(3-methyl-1,2,4-triazol-4-yl)carbamic acid has a molecular weight of 198.23 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(3-methyl-1,2,4-triazol-4-yl)carbamic acid is sourced from PubChem (CID 57371746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).