1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole

C8H13N3O2 — CID 3009122

IUPAC1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
SMILESCC1(C)OC[C@H](Cn2cncn2)O1
InChIInChI=1S/C8H13N3O2/c1-8(2)12-4-7(13-8)3-11-6-9-5-10-11/h5-7H,3-4H2,1-2H3/t7-/m0/s1
InChIKeyGQQFJKLMQVMFAT-ZETCQYMHSA-N
MW183.21 g/mol
LogP0.43
Rot. Bonds2

About 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole

1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole (PubChem CID 3009122) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
PubChem CID3009122
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
SMILESCC1(C)OC[C@H](Cn2cncn2)O1
InChIInChI=1S/C8H13N3O2/c1-8(2)12-4-7(13-8)3-11-6-9-5-10-11/h5-7H,3-4H2,1-2H3/t7-/m0/s1
InChIKeyGQQFJKLMQVMFAT-ZETCQYMHSA-N
XLogP0.43
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4,4-dimethyloxetan-2-yl)methyl]-1,2,4-triazole
CID 67791758
1-[[(2S)-oxiran-2-yl]methyl]-1,2,4-triazole
CID 42281468
1-[[2-(2,5-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 11289973
1-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 736786
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 736787
4-bromo-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(trifluoromethyl)pyrazole
CID 76809256
4-bromo-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]imidazole
CID 118167944
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 58862633
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]thiohydroxylamine
CID 59058282
1-[[(2R,3R)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole
CID 54253937
4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]morpholine
CID 7100670
1-[[2-(2,4-dimethylphenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 23390444

Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole (CID 3009122) is 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole is CC1(C)OC[C@H](Cn2cncn2)O1.
What is the InChIKey of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole?
The InChIKey is GQQFJKLMQVMFAT-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-8(2)12-4-7(13-8)3-11-6-9-5-10-11/h5-7H,3-4H2,1-2H3/t7-/m0/s1.
What are the key properties of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole?
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole has a molecular weight of 183.21 g/mol, XLogP of 0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 3009122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).