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

C12H20N4O2S — CID 43812617

IUPAC2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCc1nnc(SCC(N)=O)n1CC1CCCO1
InChIInChI=1S/C12H20N4O2S/c1-2-4-11-14-15-12(19-8-10(13)17)16(11)7-9-5-3-6-18-9/h9H,2-8H2,1H3,(H2,13,17)
InChIKeyVKUGMUXUDPWARE-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.99
Rot. Bonds7

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

2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43812617) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43812617
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCCc1nnc(SCC(N)=O)n1CC1CCCO1
InChIInChI=1S/C12H20N4O2S/c1-2-4-11-14-15-12(19-8-10(13)17)16(11)7-9-5-3-6-18-9/h9H,2-8H2,1H3,(H2,13,17)
InChIKeyVKUGMUXUDPWARE-UHFFFAOYSA-N
XLogP0.99
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51686747
3-[4-(oxolan-2-ylmethyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]propanamide
CID 75869253
N-tert-butyl-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51687177
2-[[5-methyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864501
N-benzyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51686548
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51552766
3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046072
N-(4-methyl-1,3-thiazol-2-yl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51686557
2-[[5-[(4-fluoroanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1151607
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537525
2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3213556
3-[4-[[(2S)-oxolan-2-yl]methyl]-5-[(1S)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 52519276

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43812617) is 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCCc1nnc(SCC(N)=O)n1CC1CCCO1.
What is the InChIKey of 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VKUGMUXUDPWARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-2-4-11-14-15-12(19-8-10(13)17)16(11)7-9-5-3-6-18-9/h9H,2-8H2,1H3,(H2,13,17).
What are the key properties of 2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[4-(oxolan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 284.38 g/mol, XLogP of 0.99, 7 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]acetamide is sourced from PubChem (CID 43812617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).