2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H25N5O4S2 — CID 648210

IUPAC2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1CC1CCCO1
InChIInChI=1S/C19H25N5O4S2/c20-17(25)13-29-19-22-21-18(24(19)12-15-4-3-11-28-15)14-5-7-16(8-6-14)30(26,27)23-9-1-2-10-23/h5-8,15H,1-4,9-13H2,(H2,20,25)
InChIKeySCUOWPFVYWLNCR-UHFFFAOYSA-N
MW451.57 g/mol
LogP1.49
Rot. Bonds8

About 2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 648210) has the molecular formula C19H25N5O4S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID648210
Molecular FormulaC19H25N5O4S2
Molecular Weight451.57 g/mol
Exact Mass451.13
IUPAC Name2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1CC1CCCO1
InChIInChI=1S/C19H25N5O4S2/c20-17(25)13-29-19-22-21-18(24(19)12-15-4-3-11-28-15)14-5-7-16(8-6-14)30(26,27)23-9-1-2-10-23/h5-8,15H,1-4,9-13H2,(H2,20,25)
InChIKeySCUOWPFVYWLNCR-UHFFFAOYSA-N
XLogP1.49
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 648210) is 2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1CC1CCCO1.
What is the InChIKey of 2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SCUOWPFVYWLNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S2/c20-17(25)13-29-19-22-21-18(24(19)12-15-4-3-11-28-15)14-5-7-16(8-6-14)30(26,27)23-9-1-2-10-23/h5-8,15H,1-4,9-13H2,(H2,20,25).
What are the key properties of 2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 451.57 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(oxolan-2-ylmethyl)-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 648210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).