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

C20H29N5O3S2 — CID 3226918

IUPACN-(3-methylbutyl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)CCNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
InChIInChI=1S/C20H29N5O3S2/c1-15(2)10-11-21-18(26)14-29-20-23-22-19(24(20)3)16-6-8-17(9-7-16)30(27,28)25-12-4-5-13-25/h6-9,15H,4-5,10-14H2,1-3H3,(H,21,26)
InChIKeyUVPLFBNBAWNFDS-UHFFFAOYSA-N
MW451.62 g/mol
LogP2.52
Rot. Bonds9

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

N-(3-methylbutyl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3226918) has the molecular formula C20H29N5O3S2 and a molecular weight of 451.62 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3226918
Molecular FormulaC20H29N5O3S2
Molecular Weight451.62 g/mol
Exact Mass451.17
IUPAC NameN-(3-methylbutyl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)CCNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
InChIInChI=1S/C20H29N5O3S2/c1-15(2)10-11-21-18(26)14-29-20-23-22-19(24(20)3)16-6-8-17(9-7-16)30(27,28)25-12-4-5-13-25/h6-9,15H,4-5,10-14H2,1-3H3,(H,21,26)
InChIKeyUVPLFBNBAWNFDS-UHFFFAOYSA-N
XLogP2.52
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-methylbutyl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3226918) is N-(3-methylbutyl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-methylbutyl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-methylbutyl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)CCNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C.
What is the InChIKey of N-(3-methylbutyl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UVPLFBNBAWNFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S2/c1-15(2)10-11-21-18(26)14-29-20-23-22-19(24(20)3)16-6-8-17(9-7-16)30(27,28)25-12-4-5-13-25/h6-9,15H,4-5,10-14H2,1-3H3,(H,21,26).
What are the key properties of N-(3-methylbutyl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-methylbutyl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 451.62 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3226918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).