tert-butyl 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate

C16H22N4O2 — CID 86783804

IUPACtert-butyl 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
SMILESCc1cc(NCc2nncn2C)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22N4O2/c1-11-8-12(17-9-14-19-18-10-20(14)5)6-7-13(11)15(21)22-16(2,3)4/h6-8,10,17H,9H2,1-5H3
InChIKeyJJBNQYRRMJYIFL-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.69
Rot. Bonds4

About tert-butyl 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate

tert-butyl 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate (PubChem CID 86783804) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
PubChem CID86783804
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Nametert-butyl 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
SMILESCc1cc(NCc2nncn2C)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22N4O2/c1-11-8-12(17-9-14-19-18-10-20(14)5)6-7-13(11)15(21)22-16(2,3)4/h6-8,10,17H,9H2,1-5H3
InChIKeyJJBNQYRRMJYIFL-UHFFFAOYSA-N
XLogP2.69
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,4-diamine
CID 62118995
2-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzoic acid
CID 81282456
3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 54893664
methyl 4-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-2-carboxylate
CID 66287047
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 115969661
tert-butyl 4-[(2-cyanoacetyl)amino]-2-methylbenzoate
CID 91661071
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 81304952
tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline
CID 61003649
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate?
The IUPAC name of tert-butyl 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate (CID 86783804) is tert-butyl 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate.
What is the SMILES notation for tert-butyl 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate?
The canonical SMILES for tert-butyl 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate is Cc1cc(NCc2nncn2C)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate?
The InChIKey is JJBNQYRRMJYIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-11-8-12(17-9-14-19-18-10-20(14)5)6-7-13(11)15(21)22-16(2,3)4/h6-8,10,17H,9H2,1-5H3.
What are the key properties of tert-butyl 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate?
tert-butyl 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate has a molecular weight of 302.38 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate is sourced from PubChem (CID 86783804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).