2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylsulfonylacetamide

C18H17BrN4O3S2 — CID 162648307

IUPAC2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylsulfonylacetamide
SMILESCS(=O)(=O)NC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C18H17BrN4O3S2/c1-28(25,26)22-16(24)10-27-18-21-20-17(19)23(18)15-9-8-12(11-6-7-11)13-4-2-3-5-14(13)15/h2-5,8-9,11H,6-7,10H2,1H3,(H,22,24)
InChIKeySCQXMSMCHZXOCL-UHFFFAOYSA-N
MW481.40 g/mol
LogP3.23
Rot. Bonds6

About 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylsulfonylacetamide

2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylsulfonylacetamide (PubChem CID 162648307) has the molecular formula C18H17BrN4O3S2 and a molecular weight of 481.40 g/mol. Its IUPAC name is 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylsulfonylacetamide.

Molecular Properties

Compound Name2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylsulfonylacetamide
PubChem CID162648307
Molecular FormulaC18H17BrN4O3S2
Molecular Weight481.40 g/mol
Exact Mass479.99
IUPAC Name2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylsulfonylacetamide
SMILESCS(=O)(=O)NC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C18H17BrN4O3S2/c1-28(25,26)22-16(24)10-27-18-21-20-17(19)23(18)15-9-8-12(11-6-7-11)13-4-2-3-5-14(13)15/h2-5,8-9,11H,6-7,10H2,1H3,(H,22,24)
InChIKeySCQXMSMCHZXOCL-UHFFFAOYSA-N
XLogP3.23
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylsulfonylacetamide?
The IUPAC name of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylsulfonylacetamide (CID 162648307) is 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylsulfonylacetamide.
What is the SMILES notation for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylsulfonylacetamide?
The canonical SMILES for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylsulfonylacetamide is CS(=O)(=O)NC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.
What is the InChIKey of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylsulfonylacetamide?
The InChIKey is SCQXMSMCHZXOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O3S2/c1-28(25,26)22-16(24)10-27-18-21-20-17(19)23(18)15-9-8-12(11-6-7-11)13-4-2-3-5-14(13)15/h2-5,8-9,11H,6-7,10H2,1H3,(H,22,24).
What are the key properties of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylsulfonylacetamide?
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylsulfonylacetamide has a molecular weight of 481.40 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylsulfonylacetamide is sourced from PubChem (CID 162648307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).