N-tert-butyl-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C16H28N4O2S — CID 43812619

IUPACN-tert-butyl-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCc1nnc(SCC(=O)NC(C)(C)C)n1CC1CCCO1
InChIInChI=1S/C16H28N4O2S/c1-5-7-13-18-19-15(20(13)10-12-8-6-9-22-12)23-11-14(21)17-16(2,3)4/h12H,5-11H2,1-4H3,(H,17,21)
InChIKeyDNTGUHJTJGFHJQ-UHFFFAOYSA-N
MW340.49 g/mol
LogP2.42
Rot. Bonds7

About N-tert-butyl-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-tert-butyl-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43812619) has the molecular formula C16H28N4O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is N-tert-butyl-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43812619
Molecular FormulaC16H28N4O2S
Molecular Weight340.49 g/mol
Exact Mass340.19
IUPAC NameN-tert-butyl-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCc1nnc(SCC(=O)NC(C)(C)C)n1CC1CCCO1
InChIInChI=1S/C16H28N4O2S/c1-5-7-13-18-19-15(20(13)10-12-8-6-9-22-12)23-11-14(21)17-16(2,3)4/h12H,5-11H2,1-4H3,(H,17,21)
InChIKeyDNTGUHJTJGFHJQ-UHFFFAOYSA-N
XLogP2.42
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43812619) is N-tert-butyl-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCc1nnc(SCC(=O)NC(C)(C)C)n1CC1CCCO1.
What is the InChIKey of N-tert-butyl-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DNTGUHJTJGFHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S/c1-5-7-13-18-19-15(20(13)10-12-8-6-9-22-12)23-11-14(21)17-16(2,3)4/h12H,5-11H2,1-4H3,(H,17,21).
What are the key properties of N-tert-butyl-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 340.49 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43812619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).