2-methylpropyl 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate

C12H19N5O4 — CID 103113096

IUPAC2-methylpropyl 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)OCC(C)C)nnn1C(C)C(=O)NC(N)=O
InChIInChI=1S/C12H19N5O4/c1-6(2)5-21-11(19)9-7(3)17(16-15-9)8(4)10(18)14-12(13)20/h6,8H,5H2,1-4H3,(H3,13,14,18,20)
InChIKeyQPTHVACHZGHUHJ-UHFFFAOYSA-N
MW297.32 g/mol
LogP0.16
Rot. Bonds5

About 2-methylpropyl 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate

2-methylpropyl 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate (PubChem CID 103113096) has the molecular formula C12H19N5O4 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-methylpropyl 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
PubChem CID103113096
Molecular FormulaC12H19N5O4
Molecular Weight297.32 g/mol
Exact Mass297.14
IUPAC Name2-methylpropyl 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
SMILESCc1c(C(=O)OCC(C)C)nnn1C(C)C(=O)NC(N)=O
InChIInChI=1S/C12H19N5O4/c1-6(2)5-21-11(19)9-7(3)17(16-15-9)8(4)10(18)14-12(13)20/h6,8H,5H2,1-4H3,(H3,13,14,18,20)
InChIKeyQPTHVACHZGHUHJ-UHFFFAOYSA-N
XLogP0.16
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate?
The IUPAC name of 2-methylpropyl 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate (CID 103113096) is 2-methylpropyl 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for 2-methylpropyl 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate is Cc1c(C(=O)OCC(C)C)nnn1C(C)C(=O)NC(N)=O.
What is the InChIKey of 2-methylpropyl 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate?
The InChIKey is QPTHVACHZGHUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4/c1-6(2)5-21-11(19)9-7(3)17(16-15-9)8(4)10(18)14-12(13)20/h6,8H,5H2,1-4H3,(H3,13,14,18,20).
What are the key properties of 2-methylpropyl 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate?
2-methylpropyl 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate has a molecular weight of 297.32 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103113096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).