4-O-tert-butyl 1-O-ethyl 2-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]butanedioate

C21H35N3O4 — CID 121340271

IUPAC4-O-tert-butyl 1-O-ethyl 2-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]butanedioate
SMILESCCOC(=O)C(CC(=O)OC(C)(C)C)c1nnc(CCCC(C)C)n1C1CC1
InChIInChI=1S/C21H35N3O4/c1-7-27-20(26)16(13-18(25)28-21(4,5)6)19-23-22-17(10-8-9-14(2)3)24(19)15-11-12-15/h14-16H,7-13H2,1-6H3
InChIKeyBCYAUMYHMFDHAD-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.97
Rot. Bonds10

About 4-O-tert-butyl 1-O-ethyl 2-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]butanedioate

4-O-tert-butyl 1-O-ethyl 2-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]butanedioate (PubChem CID 121340271) has the molecular formula C21H35N3O4 and a molecular weight of 393.53 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-ethyl 2-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-ethyl 2-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]butanedioate
PubChem CID121340271
Molecular FormulaC21H35N3O4
Molecular Weight393.53 g/mol
Exact Mass393.26
IUPAC Name4-O-tert-butyl 1-O-ethyl 2-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]butanedioate
SMILESCCOC(=O)C(CC(=O)OC(C)(C)C)c1nnc(CCCC(C)C)n1C1CC1
InChIInChI=1S/C21H35N3O4/c1-7-27-20(26)16(13-18(25)28-21(4,5)6)19-23-22-17(10-8-9-14(2)3)24(19)15-11-12-15/h14-16H,7-13H2,1-6H3
InChIKeyBCYAUMYHMFDHAD-UHFFFAOYSA-N
XLogP3.97
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-ethyl 2-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-ethyl 2-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]butanedioate (CID 121340271) is 4-O-tert-butyl 1-O-ethyl 2-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-ethyl 2-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-ethyl 2-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]butanedioate is CCOC(=O)C(CC(=O)OC(C)(C)C)c1nnc(CCCC(C)C)n1C1CC1.
What is the InChIKey of 4-O-tert-butyl 1-O-ethyl 2-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]butanedioate?
The InChIKey is BCYAUMYHMFDHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4/c1-7-27-20(26)16(13-18(25)28-21(4,5)6)19-23-22-17(10-8-9-14(2)3)24(19)15-11-12-15/h14-16H,7-13H2,1-6H3.
What are the key properties of 4-O-tert-butyl 1-O-ethyl 2-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]butanedioate?
4-O-tert-butyl 1-O-ethyl 2-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]butanedioate has a molecular weight of 393.53 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-ethyl 2-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]butanedioate is sourced from PubChem (CID 121340271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).