tert-butyl 4-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methylpiperazine-1-carboxylate

C22H29N5O3 — CID 71863088

IUPACtert-butyl 4-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccc(-c2n[nH]c(C3CC3)n2)cc1
InChIInChI=1S/C22H29N5O3/c1-14-13-26(21(29)30-22(2,3)4)11-12-27(14)20(28)17-9-7-16(8-10-17)19-23-18(24-25-19)15-5-6-15/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,23,24,25)
InChIKeyBXCURKLKNDXLIZ-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.43
Rot. Bonds3

About tert-butyl 4-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methylpiperazine-1-carboxylate (PubChem CID 71863088) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is tert-butyl 4-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methylpiperazine-1-carboxylate
PubChem CID71863088
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Nametert-butyl 4-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccc(-c2n[nH]c(C3CC3)n2)cc1
InChIInChI=1S/C22H29N5O3/c1-14-13-26(21(29)30-22(2,3)4)11-12-27(14)20(28)17-9-7-16(8-10-17)19-23-18(24-25-19)15-5-6-15/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,23,24,25)
InChIKeyBXCURKLKNDXLIZ-UHFFFAOYSA-N
XLogP3.43
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
CID 168509862
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CID 54773193
tert-butyl (3R)-3-[3-(4-amino-3-carbonobromidimidoylphenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate
CID 139472399
tert-butyl 2-[3-(4-iodophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxylate
CID 66629137
tert-butyl (3S)-4-[2-(cyclopropylmethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate
CID 124876680
[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 71924723
tert-butyl (3S)-4-[2-(2-methoxyethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate
CID 124891577
6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid
CID 115052964
tert-butyl (2R)-4-(3,4-dichlorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 95777639
tert-butyl 3-methyl-4-(3-methylthiophene-2-carbonyl)piperazine-1-carboxylate
CID 71634868
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
CID 110162076
tert-butyl (2S,5S)-4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 175933144

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methylpiperazine-1-carboxylate (CID 71863088) is tert-butyl 4-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccc(-c2n[nH]c(C3CC3)n2)cc1.
What is the InChIKey of tert-butyl 4-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is BXCURKLKNDXLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-14-13-26(21(29)30-22(2,3)4)11-12-27(14)20(28)17-9-7-16(8-10-17)19-23-18(24-25-19)15-5-6-15/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,23,24,25).
What are the key properties of tert-butyl 4-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 411.51 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 71863088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).