4-[4-[4-(4-butoxybutan-2-yl)phenyl]phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

C31H40N4O3 — CID 123704985

IUPAC4-[4-[4-(4-butoxybutan-2-yl)phenyl]phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCCCOCCC(C)c1ccc(-c2ccc(-n3c(CC4CCN(C(=O)C5CC5)C4)n[nH]c3=O)cc2)cc1
InChIInChI=1S/C31H40N4O3/c1-3-4-18-38-19-16-22(2)24-5-7-25(8-6-24)26-11-13-28(14-12-26)35-29(32-33-31(35)37)20-23-15-17-34(21-23)30(36)27-9-10-27/h5-8,11-14,22-23,27H,3-4,9-10,15-21H2,1-2H3,(H,33,37)
InChIKeyLIYAEFISIFTQDR-UHFFFAOYSA-N
MW516.69 g/mol
LogP5.34
Rot. Bonds12

About 4-[4-[4-(4-butoxybutan-2-yl)phenyl]phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

4-[4-[4-(4-butoxybutan-2-yl)phenyl]phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 123704985) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is 4-[4-[4-(4-butoxybutan-2-yl)phenyl]phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-[4-(4-butoxybutan-2-yl)phenyl]phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID123704985
Molecular FormulaC31H40N4O3
Molecular Weight516.69 g/mol
Exact Mass516.31
IUPAC Name4-[4-[4-(4-butoxybutan-2-yl)phenyl]phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCCCOCCC(C)c1ccc(-c2ccc(-n3c(CC4CCN(C(=O)C5CC5)C4)n[nH]c3=O)cc2)cc1
InChIInChI=1S/C31H40N4O3/c1-3-4-18-38-19-16-22(2)24-5-7-25(8-6-24)26-11-13-28(14-12-26)35-29(32-33-31(35)37)20-23-15-17-34(21-23)30(36)27-9-10-27/h5-8,11-14,22-23,27H,3-4,9-10,15-21H2,1-2H3,(H,33,37)
InChIKeyLIYAEFISIFTQDR-UHFFFAOYSA-N
XLogP5.34
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-butoxybutan-2-yl)phenyl]phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-[4-(4-butoxybutan-2-yl)phenyl]phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (CID 123704985) is 4-[4-[4-(4-butoxybutan-2-yl)phenyl]phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-[4-(4-butoxybutan-2-yl)phenyl]phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-[4-(4-butoxybutan-2-yl)phenyl]phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is CCCCOCCC(C)c1ccc(-c2ccc(-n3c(CC4CCN(C(=O)C5CC5)C4)n[nH]c3=O)cc2)cc1.
What is the InChIKey of 4-[4-[4-(4-butoxybutan-2-yl)phenyl]phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is LIYAEFISIFTQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O3/c1-3-4-18-38-19-16-22(2)24-5-7-25(8-6-24)26-11-13-28(14-12-26)35-29(32-33-31(35)37)20-23-15-17-34(21-23)30(36)27-9-10-27/h5-8,11-14,22-23,27H,3-4,9-10,15-21H2,1-2H3,(H,33,37).
What are the key properties of 4-[4-[4-(4-butoxybutan-2-yl)phenyl]phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
4-[4-[4-(4-butoxybutan-2-yl)phenyl]phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 516.69 g/mol, XLogP of 5.34, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-butoxybutan-2-yl)phenyl]phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 123704985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).