N,N-dimethyl-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H23N5O3S2 — CID 1460636

IUPACN,N-dimethyl-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCN(C)C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
InChIInChI=1S/C17H23N5O3S2/c1-20(2)15(23)12-26-17-19-18-16(21(17)3)13-6-8-14(9-7-13)27(24,25)22-10-4-5-11-22/h6-9H,4-5,10-12H2,1-3H3
InChIKeyNCGCAJLLSCJSQL-UHFFFAOYSA-N
MW409.54 g/mol
LogP1.45
Rot. Bonds6

About N,N-dimethyl-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N,N-dimethyl-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1460636) has the molecular formula C17H23N5O3S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is N,N-dimethyl-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1460636
Molecular FormulaC17H23N5O3S2
Molecular Weight409.54 g/mol
Exact Mass409.12
IUPAC NameN,N-dimethyl-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCN(C)C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
InChIInChI=1S/C17H23N5O3S2/c1-20(2)15(23)12-26-17-19-18-16(21(17)3)13-6-8-14(9-7-13)27(24,25)22-10-4-5-11-22/h6-9H,4-5,10-12H2,1-3H3
InChIKeyNCGCAJLLSCJSQL-UHFFFAOYSA-N
XLogP1.45
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N,N-dimethyl-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1460636) is N,N-dimethyl-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CN(C)C(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C.
What is the InChIKey of N,N-dimethyl-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NCGCAJLLSCJSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S2/c1-20(2)15(23)12-26-17-19-18-16(21(17)3)13-6-8-14(9-7-13)27(24,25)22-10-4-5-11-22/h6-9H,4-5,10-12H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N,N-dimethyl-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 409.54 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1460636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).