5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide

C31H43N7O4 — CID 135924338

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide (PubChem CID 135924338) has the molecular formula C31H43N7O4 and a molecular weight of 577.73 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 135924338
• Molecular Formula: C31H43N7O4
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.34
• IUPAC Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide
• SMILES: CCN1CCN(CCNC(=O)c2nnc(-c3cc(C(C)C)c(O)cc3O)n2-c2ccc(CN3CCOCC3)cc2)CC1
• InChI: InChI=1S/C31H43N7O4/c1-4-35-11-13-36(14-12-35)10-9-32-31(41)30-34-33-29(26-19-25(22(2)3)27(39)20-28(26)40)38(30)24-7-5-23(6-8-24)21-37-15-17-42-18-16-37/h5-8,19-20,22,39-40H,4,9-18,21H2,1-3H3,(H,32,41)
• InChIKey: CENULOXWUSTSNL-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 119.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide (CID 135924338) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide is CCN1CCN(CCNC(=O)c2nnc(-c3cc(C(C)C)c(O)cc3O)n2-c2ccc(CN3CCOCC3)cc2)CC1.

What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide?

The InChIKey is CENULOXWUSTSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N7O4/c1-4-35-11-13-36(14-12-35)10-9-32-31(41)30-34-33-29(26-19-25(22(2)3)27(39)20-28(26)40)38(30)24-7-5-23(6-8-24)21-37-15-17-42-18-16-37/h5-8,19-20,22,39-40H,4,9-18,21H2,1-3H3,(H,32,41).

What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide?

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 577.73 g/mol, XLogP of 2.67, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135924338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).