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

C12H20N4O2 — CID 97455270

IUPAC2-[5-[[(3S)-oxolan-3-yl]methyl]-1-propyl-1,2,4-triazol-3-yl]acetamide
SMILESCCCn1nc(CC(N)=O)nc1C[C@H]1CCOC1
InChIInChI=1S/C12H20N4O2/c1-2-4-16-12(6-9-3-5-18-8-9)14-11(15-16)7-10(13)17/h9H,2-8H2,1H3,(H2,13,17)/t9-/m1/s1
InChIKeySJQHOTNEOLLGAI-SECBINFHSA-N
MW252.32 g/mol
LogP0.29
Rot. Bonds6

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

2-[5-[[(3S)-oxolan-3-yl]methyl]-1-propyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 97455270) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-[5-[[(3S)-oxolan-3-yl]methyl]-1-propyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-[[(3S)-oxolan-3-yl]methyl]-1-propyl-1,2,4-triazol-3-yl]acetamide
PubChem CID97455270
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name2-[5-[[(3S)-oxolan-3-yl]methyl]-1-propyl-1,2,4-triazol-3-yl]acetamide
SMILESCCCn1nc(CC(N)=O)nc1C[C@H]1CCOC1
InChIInChI=1S/C12H20N4O2/c1-2-4-16-12(6-9-3-5-18-8-9)14-11(15-16)7-10(13)17/h9H,2-8H2,1H3,(H2,13,17)/t9-/m1/s1
InChIKeySJQHOTNEOLLGAI-SECBINFHSA-N
XLogP0.29
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(4-methoxyphenyl)methyl]-5-(oxan-3-ylmethyl)-1,2,4-triazol-3-yl]acetamide
CID 131928681
2-[1-(3-chlorophenyl)-5-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]acetamide
CID 74230318
3,5-diethyl-1-(oxolan-3-ylmethyl)-1,2,4-triazole
CID 71974204
1-methyl-4-[[5-[[(3R)-oxan-3-yl]methyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 97436682
2-[1-butyl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]acetamide
CID 97456838
methyl 4-amino-6-methyl-2-(oxolan-3-ylmethyl)pyrimidine-5-carboxylate
CID 116647653
5-butyl-1-(oxolan-3-ylmethyl)pyrazole-3-carboxamide
CID 141473609
N-methyl-2-[5-[[1-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperidin-3-yl]methyl]-1-propyl-1,2,4-triazol-3-yl]acetamide
CID 146045024
2-(oxolan-3-yl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 114130530
2-[1-ethyl-5-[(4-ethylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide;formic acid
CID 154913117
1-(1-methyl-3-propylpyrazol-5-yl)-3-(oxolan-3-yl)propan-1-one
CID 149131791
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(oxolan-3-yl)propan-2-one
CID 103986084

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(3S)-oxolan-3-yl]methyl]-1-propyl-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[5-[[(3S)-oxolan-3-yl]methyl]-1-propyl-1,2,4-triazol-3-yl]acetamide (CID 97455270) is 2-[5-[[(3S)-oxolan-3-yl]methyl]-1-propyl-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[5-[[(3S)-oxolan-3-yl]methyl]-1-propyl-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[5-[[(3S)-oxolan-3-yl]methyl]-1-propyl-1,2,4-triazol-3-yl]acetamide is CCCn1nc(CC(N)=O)nc1C[C@H]1CCOC1.
What is the InChIKey of 2-[5-[[(3S)-oxolan-3-yl]methyl]-1-propyl-1,2,4-triazol-3-yl]acetamide?
The InChIKey is SJQHOTNEOLLGAI-SECBINFHSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-2-4-16-12(6-9-3-5-18-8-9)14-11(15-16)7-10(13)17/h9H,2-8H2,1H3,(H2,13,17)/t9-/m1/s1.
What are the key properties of 2-[5-[[(3S)-oxolan-3-yl]methyl]-1-propyl-1,2,4-triazol-3-yl]acetamide?
2-[5-[[(3S)-oxolan-3-yl]methyl]-1-propyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 252.32 g/mol, XLogP of 0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(3S)-oxolan-3-yl]methyl]-1-propyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 97455270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).