[5-amino-3-(4-butylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C22H27N5O4 — CID 118708610

IUPAC[5-amino-3-(4-butylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCCCCc1ccc(Nc2nc(N)n(C(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C22H27N5O4/c1-5-6-7-14-8-10-16(11-9-14)24-22-25-21(23)27(26-22)20(28)15-12-17(29-2)19(31-4)18(13-15)30-3/h8-13H,5-7H2,1-4H3,(H3,23,24,25,26)
InChIKeyXPRDTGDRIICHJQ-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.66
Rot. Bonds9

About [5-amino-3-(4-butylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[5-amino-3-(4-butylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 118708610) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is [5-amino-3-(4-butylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-(4-butylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID118708610
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name[5-amino-3-(4-butylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCCCCc1ccc(Nc2nc(N)n(C(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C22H27N5O4/c1-5-6-7-14-8-10-16(11-9-14)24-22-25-21(23)27(26-22)20(28)15-12-17(29-2)19(31-4)18(13-15)30-3/h8-13H,5-7H2,1-4H3,(H3,23,24,25,26)
InChIKeyXPRDTGDRIICHJQ-UHFFFAOYSA-N
XLogP3.66
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(4-butylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [5-amino-3-(4-butylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 118708610) is [5-amino-3-(4-butylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [5-amino-3-(4-butylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [5-amino-3-(4-butylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone is CCCCc1ccc(Nc2nc(N)n(C(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1.
What is the InChIKey of [5-amino-3-(4-butylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is XPRDTGDRIICHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-5-6-7-14-8-10-16(11-9-14)24-22-25-21(23)27(26-22)20(28)15-12-17(29-2)19(31-4)18(13-15)30-3/h8-13H,5-7H2,1-4H3,(H3,23,24,25,26).
What are the key properties of [5-amino-3-(4-butylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[5-amino-3-(4-butylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 425.49 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(4-butylanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 118708610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).