ethynyl 2-[4-(2-methylbutyl)triazol-1-yl]acetate;methane

C12H19N3O2 — CID 142312614

IUPACethynyl 2-[4-(2-methylbutyl)triazol-1-yl]acetate;methane
SMILESC.C#COC(=O)Cn1cc(CC(C)CC)nn1
InChIInChI=1S/C11H15N3O2.CH4/c1-4-9(3)6-10-7-14(13-12-10)8-11(15)16-5-2;/h2,7,9H,4,6,8H2,1,3H3;1H4
InChIKeyDROGBIOCWSEYDE-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.64
Rot. Bonds5

About ethynyl 2-[4-(2-methylbutyl)triazol-1-yl]acetate;methane

ethynyl 2-[4-(2-methylbutyl)triazol-1-yl]acetate;methane (PubChem CID 142312614) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethynyl 2-[4-(2-methylbutyl)triazol-1-yl]acetate;methane.

Molecular Properties

Compound Nameethynyl 2-[4-(2-methylbutyl)triazol-1-yl]acetate;methane
PubChem CID142312614
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nameethynyl 2-[4-(2-methylbutyl)triazol-1-yl]acetate;methane
SMILESC.C#COC(=O)Cn1cc(CC(C)CC)nn1
InChIInChI=1S/C11H15N3O2.CH4/c1-4-9(3)6-10-7-14(13-12-10)8-11(15)16-5-2;/h2,7,9H,4,6,8H2,1,3H3;1H4
InChIKeyDROGBIOCWSEYDE-UHFFFAOYSA-N
XLogP1.64
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-(2-methylpropyl)triazol-1-yl]acetate
CID 163656493
methyl 2-[4-[(butan-2-ylamino)methyl]triazol-1-yl]acetate
CID 115895226
2-propan-2-yloxyethyl 2-[4-(aminomethyl)triazol-1-yl]acetate
CID 115458410
methyl 2-[4-[(2-methylpropylamino)methyl]triazol-1-yl]acetate
CID 115876973
ethane;methyl 2-(4-butyltriazol-1-yl)acetate
CID 164877743
2-(4-ethyltriazol-1-yl)acetic acid
CID 67477110
2-[4-(hydroxymethyl)triazol-1-yl]-N,N-di(propan-2-yl)acetamide
CID 55067182
ethyl 2-(4-octyltriazol-1-yl)acetate
CID 71590881
heptyl 2-[4-(aminomethyl)triazol-1-yl]acetate
CID 113313984
methane;3-(methylamino)-4-[1-[2-(methylamino)-3-oxobutyl]triazol-4-yl]butan-2-one
CID 157381511
(2S,3R)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylpentanoic acid
CID 155809964
2-[1-[2-(butan-2-ylamino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 107461255

Frequently Asked Questions

What is the IUPAC name of ethynyl 2-[4-(2-methylbutyl)triazol-1-yl]acetate;methane?
The IUPAC name of ethynyl 2-[4-(2-methylbutyl)triazol-1-yl]acetate;methane (CID 142312614) is ethynyl 2-[4-(2-methylbutyl)triazol-1-yl]acetate;methane.
What is the SMILES notation for ethynyl 2-[4-(2-methylbutyl)triazol-1-yl]acetate;methane?
The canonical SMILES for ethynyl 2-[4-(2-methylbutyl)triazol-1-yl]acetate;methane is C.C#COC(=O)Cn1cc(CC(C)CC)nn1.
What is the InChIKey of ethynyl 2-[4-(2-methylbutyl)triazol-1-yl]acetate;methane?
The InChIKey is DROGBIOCWSEYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2.CH4/c1-4-9(3)6-10-7-14(13-12-10)8-11(15)16-5-2;/h2,7,9H,4,6,8H2,1,3H3;1H4.
What are the key properties of ethynyl 2-[4-(2-methylbutyl)triazol-1-yl]acetate;methane?
ethynyl 2-[4-(2-methylbutyl)triazol-1-yl]acetate;methane has a molecular weight of 237.30 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl 2-[4-(2-methylbutyl)triazol-1-yl]acetate;methane is sourced from PubChem (CID 142312614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).