2-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]butan-1-ol

C12H24N4O — CID 81419852

IUPAC2-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]butan-1-ol
SMILESCCC(CC)(CO)CNCCCc1ncn[nH]1
InChIInChI=1S/C12H24N4O/c1-3-12(4-2,9-17)8-13-7-5-6-11-14-10-15-16-11/h10,13,17H,3-9H2,1-2H3,(H,14,15,16)
InChIKeyMEYRXMQGKVIPRO-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.13
Rot. Bonds9

About 2-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]butan-1-ol

2-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]butan-1-ol (PubChem CID 81419852) has the molecular formula C12H24N4O and a molecular weight of 240.35 g/mol. Its IUPAC name is 2-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]butan-1-ol
PubChem CID81419852
Molecular FormulaC12H24N4O
Molecular Weight240.35 g/mol
Exact Mass240.20
IUPAC Name2-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]butan-1-ol
SMILESCCC(CC)(CO)CNCCCc1ncn[nH]1
InChIInChI=1S/C12H24N4O/c1-3-12(4-2,9-17)8-13-7-5-6-11-14-10-15-16-11/h10,13,17H,3-9H2,1-2H3,(H,14,15,16)
InChIKeyMEYRXMQGKVIPRO-UHFFFAOYSA-N
XLogP1.13
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butan-1-ol
CID 81419957
2-methyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butan-1-ol
CID 81419956
N-(3-methylsulfanylpropyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64519754
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]hexan-1-amine
CID 64547937
N-[(4-tert-butylcyclohexyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 104575127
2-(aminomethyl)-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
CID 113270096
5-[10-(1H-1,2,4-triazol-5-yl)decyl]-1H-1,2,4-triazole
CID 169210020
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 104770064
5-heptadecyl-1H-1,2,4-triazole
CID 558137
N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64547501
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride
CID 154878724
3-(propylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide
CID 106068101

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]butan-1-ol?
The IUPAC name of 2-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]butan-1-ol (CID 81419852) is 2-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]butan-1-ol is CCC(CC)(CO)CNCCCc1ncn[nH]1.
What is the InChIKey of 2-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]butan-1-ol?
The InChIKey is MEYRXMQGKVIPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O/c1-3-12(4-2,9-17)8-13-7-5-6-11-14-10-15-16-11/h10,13,17H,3-9H2,1-2H3,(H,14,15,16).
What are the key properties of 2-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]butan-1-ol?
2-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]butan-1-ol has a molecular weight of 240.35 g/mol, XLogP of 1.13, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]butan-1-ol is sourced from PubChem (CID 81419852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).