2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide

C25H28N4O3S — CID 648718

IUPAC2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1nnc(-c2cc3ccccc3cc2O)n1Cc1ccco1)C(C)C
InChIInChI=1S/C25H28N4O3S/c1-16(2)29(17(3)4)23(31)15-33-25-27-26-24(28(25)14-20-10-7-11-32-20)21-12-18-8-5-6-9-19(18)13-22(21)30/h5-13,16-17,30H,14-15H2,1-4H3
InChIKeyULXTYVIUFCJKGJ-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.18
Rot. Bonds8

About 2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide

2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide (PubChem CID 648718) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
PubChem CID648718
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
SMILESCC(C)N(C(=O)CSc1nnc(-c2cc3ccccc3cc2O)n1Cc1ccco1)C(C)C
InChIInChI=1S/C25H28N4O3S/c1-16(2)29(17(3)4)23(31)15-33-25-27-26-24(28(25)14-20-10-7-11-32-20)21-12-18-8-5-6-9-19(18)13-22(21)30/h5-13,16-17,30H,14-15H2,1-4H3
InChIKeyULXTYVIUFCJKGJ-UHFFFAOYSA-N
XLogP5.18
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide (CID 648718) is 2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide is CC(C)N(C(=O)CSc1nnc(-c2cc3ccccc3cc2O)n1Cc1ccco1)C(C)C.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
The InChIKey is ULXTYVIUFCJKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-16(2)29(17(3)4)23(31)15-33-25-27-26-24(28(25)14-20-10-7-11-32-20)21-12-18-8-5-6-9-19(18)13-22(21)30/h5-13,16-17,30H,14-15H2,1-4H3.
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide?
2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide has a molecular weight of 464.59 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 648718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).