methyl 2-methyl-2-(propan-2-ylamino)-4-(1,2,4-triazol-1-yl)pentanoate

C12H22N4O2 — CID 64705076

IUPACmethyl 2-methyl-2-(propan-2-ylamino)-4-(1,2,4-triazol-1-yl)pentanoate
SMILESCOC(=O)C(C)(CC(C)n1cncn1)NC(C)C
InChIInChI=1S/C12H22N4O2/c1-9(2)15-12(4,11(17)18-5)6-10(3)16-8-13-7-14-16/h7-10,15H,6H2,1-5H3
InChIKeyUDYOZJUFBRJFHO-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.16
Rot. Bonds6

About methyl 2-methyl-2-(propan-2-ylamino)-4-(1,2,4-triazol-1-yl)pentanoate

methyl 2-methyl-2-(propan-2-ylamino)-4-(1,2,4-triazol-1-yl)pentanoate (PubChem CID 64705076) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 2-methyl-2-(propan-2-ylamino)-4-(1,2,4-triazol-1-yl)pentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(propan-2-ylamino)-4-(1,2,4-triazol-1-yl)pentanoate
PubChem CID64705076
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Namemethyl 2-methyl-2-(propan-2-ylamino)-4-(1,2,4-triazol-1-yl)pentanoate
SMILESCOC(=O)C(C)(CC(C)n1cncn1)NC(C)C
InChIInChI=1S/C12H22N4O2/c1-9(2)15-12(4,11(17)18-5)6-10(3)16-8-13-7-14-16/h7-10,15H,6H2,1-5H3
InChIKeyUDYOZJUFBRJFHO-UHFFFAOYSA-N
XLogP1.16
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-2-(methylamino)-4-(1,2,4-triazol-1-yl)pentanamide
CID 64704063
methyl 2-methyl-2-(propan-2-ylamino)-4-(2-propan-2-ylimidazol-1-yl)pentanoate
CID 64704256
methyl 2-methyl-2-(propan-2-ylamino)-4-propan-2-ylsulfanylpentanoate
CID 64709746
methyl 4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64711212
methyl 2-methyl-4-[methyl(3-methylbutan-2-yl)amino]-2-(propan-2-ylamino)pentanoate
CID 64709198
methyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propan-2-ylamino)pentanoate
CID 64703307
2-amino-4-(1,2,4-triazol-1-yl)pentanoic acid
CID 123800629
(3R)-3-(1,2,4-triazol-1-yl)butanehydrazide
CID 35399839
methyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 64710020
methyl 4-(4-chloropyrazol-1-yl)-2-(ethylamino)-2-methylpentanoate
CID 64705428
4-(4-chloropyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64703087
2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid
CID 43619101

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(propan-2-ylamino)-4-(1,2,4-triazol-1-yl)pentanoate?
The IUPAC name of methyl 2-methyl-2-(propan-2-ylamino)-4-(1,2,4-triazol-1-yl)pentanoate (CID 64705076) is methyl 2-methyl-2-(propan-2-ylamino)-4-(1,2,4-triazol-1-yl)pentanoate.
What is the SMILES notation for methyl 2-methyl-2-(propan-2-ylamino)-4-(1,2,4-triazol-1-yl)pentanoate?
The canonical SMILES for methyl 2-methyl-2-(propan-2-ylamino)-4-(1,2,4-triazol-1-yl)pentanoate is COC(=O)C(C)(CC(C)n1cncn1)NC(C)C.
What is the InChIKey of methyl 2-methyl-2-(propan-2-ylamino)-4-(1,2,4-triazol-1-yl)pentanoate?
The InChIKey is UDYOZJUFBRJFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-9(2)15-12(4,11(17)18-5)6-10(3)16-8-13-7-14-16/h7-10,15H,6H2,1-5H3.
What are the key properties of methyl 2-methyl-2-(propan-2-ylamino)-4-(1,2,4-triazol-1-yl)pentanoate?
methyl 2-methyl-2-(propan-2-ylamino)-4-(1,2,4-triazol-1-yl)pentanoate has a molecular weight of 254.33 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(propan-2-ylamino)-4-(1,2,4-triazol-1-yl)pentanoate is sourced from PubChem (CID 64705076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).