1-(3-methylbutyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid

C14H24N4O4 — CID 103120521

IUPAC1-(3-methylbutyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid
SMILESCC(C)CCn1nnc(C(=O)O)c1CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H24N4O4/c1-9(2)6-7-18-10(11(12(19)20)16-17-18)8-15-13(21)22-14(3,4)5/h9H,6-8H2,1-5H3,(H,15,21)(H,19,20)
InChIKeyLYIWECJLFYHBBB-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.05
Rot. Bonds6

About 1-(3-methylbutyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid

1-(3-methylbutyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid (PubChem CID 103120521) has the molecular formula C14H24N4O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-(3-methylbutyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylbutyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid
PubChem CID103120521
Molecular FormulaC14H24N4O4
Molecular Weight312.37 g/mol
Exact Mass312.18
IUPAC Name1-(3-methylbutyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid
SMILESCC(C)CCn1nnc(C(=O)O)c1CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H24N4O4/c1-9(2)6-7-18-10(11(12(19)20)16-17-18)8-15-13(21)22-14(3,4)5/h9H,6-8H2,1-5H3,(H,15,21)(H,19,20)
InChIKeyLYIWECJLFYHBBB-UHFFFAOYSA-N
XLogP2.05
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-ethoxyethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid
CID 103120436
5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-propan-2-yltriazole-4-carboxylic acid
CID 103117286
ethyl 1-(3-hydroxypropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate
CID 103121149
5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-pentan-3-yltriazole-4-carboxylic acid
CID 103117274
5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(oxan-3-yl)triazole-4-carboxylic acid
CID 107137423
tert-butyl N-[(2-methyltetrazol-5-yl)methyl]carbamate
CID 45092164
1-[2-(3-methylbutylamino)-2-oxoethyl]-5-propyltriazole-4-carboxylic acid
CID 62053715
tert-butyl N-[4-methyl-2-(5-methylhexan-2-ylamino)pentyl]carbamate
CID 107252263
methyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazole-4-carboxylate
CID 147324568
tert-butyl N-[(1R)-1-[3-(3-methylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114986113
tert-butyl N-[1-[3-(3-methylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114702803
1-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645594

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-(3-methylbutyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid (CID 103120521) is 1-(3-methylbutyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-methylbutyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-methylbutyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid is CC(C)CCn1nnc(C(=O)O)c1CNC(=O)OC(C)(C)C.
What is the InChIKey of 1-(3-methylbutyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid?
The InChIKey is LYIWECJLFYHBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O4/c1-9(2)6-7-18-10(11(12(19)20)16-17-18)8-15-13(21)22-14(3,4)5/h9H,6-8H2,1-5H3,(H,15,21)(H,19,20).
What are the key properties of 1-(3-methylbutyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid?
1-(3-methylbutyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103120521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).