3-[(1S)-1-ethoxy-2-methylpropyl]-1-methyl-1,2,4-triazole

C9H17N3O — CID 177331407

IUPAC3-[(1S)-1-ethoxy-2-methylpropyl]-1-methyl-1,2,4-triazole
SMILESCCO[C@H](c1ncn(C)n1)C(C)C
InChIInChI=1S/C9H17N3O/c1-5-13-8(7(2)3)9-10-6-12(4)11-9/h6-8H,5H2,1-4H3/t8-/m0/s1
InChIKeyMLNCJFLRXGMFGP-QMMMGPOBSA-N
MW183.25 g/mol
LogP1.55
Rot. Bonds4

About 3-[(1S)-1-ethoxy-2-methylpropyl]-1-methyl-1,2,4-triazole

3-[(1S)-1-ethoxy-2-methylpropyl]-1-methyl-1,2,4-triazole (PubChem CID 177331407) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-[(1S)-1-ethoxy-2-methylpropyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(1S)-1-ethoxy-2-methylpropyl]-1-methyl-1,2,4-triazole
PubChem CID177331407
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name3-[(1S)-1-ethoxy-2-methylpropyl]-1-methyl-1,2,4-triazole
SMILESCCO[C@H](c1ncn(C)n1)C(C)C
InChIInChI=1S/C9H17N3O/c1-5-13-8(7(2)3)9-10-6-12(4)11-9/h6-8H,5H2,1-4H3/t8-/m0/s1
InChIKeyMLNCJFLRXGMFGP-QMMMGPOBSA-N
XLogP1.55
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(1-methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 96637208
3-(1-methoxyethyl)-1-methyl-1,2,4-triazole
CID 175359877
1-[2-(1-ethoxy-2-methylpropyl)pyrimidin-5-yl]-N-methylmethanamine
CID 116731235
3-(1-ethoxy-2-methylpropyl)-5-(2-methyltetrazol-5-yl)-1,2,4-oxadiazole
CID 139019243
2-(1-ethoxy-2-methylpropyl)-5-iodopyrimidin-4-amine
CID 116729831
2-(1-ethoxy-2-methylpropyl)-N-methylpyrimidin-4-amine
CID 116728964
[2-(1-ethoxy-2-methylpropyl)-6-propan-2-ylpyrimidin-4-yl]hydrazine
CID 116730346
5-bromo-2-(1-ethoxy-2-methylpropyl)-N-methylpyrimidin-4-amine
CID 116729801
5-(1-chloroethyl)-3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazole
CID 116701144
3-(1-ethoxy-2-methylpropyl)-5-iodo-1,2,4-thiadiazole
CID 102618411
3,3-dimethyl-1-(1-methyl-1,2,4-triazol-3-yl)butan-1-amine
CID 82407574
2-(1-ethoxy-2-methylpropyl)-1,3-thiazole-5-carbaldehyde
CID 116727320

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-ethoxy-2-methylpropyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 3-[(1S)-1-ethoxy-2-methylpropyl]-1-methyl-1,2,4-triazole (CID 177331407) is 3-[(1S)-1-ethoxy-2-methylpropyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(1S)-1-ethoxy-2-methylpropyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(1S)-1-ethoxy-2-methylpropyl]-1-methyl-1,2,4-triazole is CCO[C@H](c1ncn(C)n1)C(C)C.
What is the InChIKey of 3-[(1S)-1-ethoxy-2-methylpropyl]-1-methyl-1,2,4-triazole?
The InChIKey is MLNCJFLRXGMFGP-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17N3O/c1-5-13-8(7(2)3)9-10-6-12(4)11-9/h6-8H,5H2,1-4H3/t8-/m0/s1.
What are the key properties of 3-[(1S)-1-ethoxy-2-methylpropyl]-1-methyl-1,2,4-triazole?
3-[(1S)-1-ethoxy-2-methylpropyl]-1-methyl-1,2,4-triazole has a molecular weight of 183.25 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-ethoxy-2-methylpropyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 177331407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).