N-cyclopropyl-2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C13H20N4O2S — CID 3212486

IUPACN-cyclopropyl-2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NC2CC2)n1CC1CCCO1
InChIInChI=1S/C13H20N4O2S/c1-9-15-16-13(17(9)7-11-3-2-6-19-11)20-8-12(18)14-10-4-5-10/h10-11H,2-8H2,1H3,(H,14,18)
InChIKeySLMMWNJESJDLEP-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.14
Rot. Bonds6

About N-cyclopropyl-2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclopropyl-2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3212486) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is N-cyclopropyl-2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3212486
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC NameN-cyclopropyl-2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NC2CC2)n1CC1CCCO1
InChIInChI=1S/C13H20N4O2S/c1-9-15-16-13(17(9)7-11-3-2-6-19-11)20-8-12(18)14-10-4-5-10/h10-11H,2-8H2,1H3,(H,14,18)
InChIKeySLMMWNJESJDLEP-UHFFFAOYSA-N
XLogP1.14
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclopropyl-2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3212486) is N-cyclopropyl-2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1nnc(SCC(=O)NC2CC2)n1CC1CCCO1.
What is the InChIKey of N-cyclopropyl-2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SLMMWNJESJDLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-9-15-16-13(17(9)7-11-3-2-6-19-11)20-8-12(18)14-10-4-5-10/h10-11H,2-8H2,1H3,(H,14,18).
What are the key properties of N-cyclopropyl-2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclopropyl-2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 296.40 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3212486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).