2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide

C15H26N4O2S — CID 43812653

IUPAC2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCCCc1nnc(SCC(=O)NC(C)C)n1CC1CCCO1
InChIInChI=1S/C15H26N4O2S/c1-4-6-13-17-18-15(22-10-14(20)16-11(2)3)19(13)9-12-7-5-8-21-12/h11-12H,4-10H2,1-3H3,(H,16,20)
InChIKeyHRBLRIPBOWJMTK-UHFFFAOYSA-N
MW326.47 g/mol
LogP2.03
Rot. Bonds8

About 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide

2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide (PubChem CID 43812653) has the molecular formula C15H26N4O2S and a molecular weight of 326.47 g/mol. Its IUPAC name is 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
PubChem CID43812653
Molecular FormulaC15H26N4O2S
Molecular Weight326.47 g/mol
Exact Mass326.18
IUPAC Name2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
SMILESCCCc1nnc(SCC(=O)NC(C)C)n1CC1CCCO1
InChIInChI=1S/C15H26N4O2S/c1-4-6-13-17-18-15(22-10-14(20)16-11(2)3)19(13)9-12-7-5-8-21-12/h11-12H,4-10H2,1-3H3,(H,16,20)
InChIKeyHRBLRIPBOWJMTK-UHFFFAOYSA-N
XLogP2.03
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide (CID 43812653) is 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide is CCCc1nnc(SCC(=O)NC(C)C)n1CC1CCCO1.
What is the InChIKey of 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
The InChIKey is HRBLRIPBOWJMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2S/c1-4-6-13-17-18-15(22-10-14(20)16-11(2)3)19(13)9-12-7-5-8-21-12/h11-12H,4-10H2,1-3H3,(H,16,20).
What are the key properties of 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide?
2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 326.47 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 43812653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).