4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol

C9H18N4O — CID 106302869

IUPAC4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
SMILESCCn1cnnc1CNCCCCO
InChIInChI=1S/C9H18N4O/c1-2-13-8-11-12-9(13)7-10-5-3-4-6-14/h8,10,14H,2-7H2,1H3
InChIKeyBHXDSMWJWNDCJL-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.16
Rot. Bonds7

About 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol

4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol (PubChem CID 106302869) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol.

Molecular Properties

Compound Name4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
PubChem CID106302869
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
SMILESCCn1cnnc1CNCCCCO
InChIInChI=1S/C9H18N4O/c1-2-13-8-11-12-9(13)7-10-5-3-4-6-14/h8,10,14H,2-7H2,1H3
InChIKeyBHXDSMWJWNDCJL-UHFFFAOYSA-N
XLogP0.16
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]hexan-1-amine
CID 106301790
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 106302883
tert-butyl N-[3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]propyl]carbamate
CID 107094646
1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]propan-2-ol
CID 106302438
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-propylsulfonylethanamine
CID 114170835
N-carbamoyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]acetamide
CID 106302630
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 106302950
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-2-amine
CID 79256368
1-(dimethylamino)-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]propan-2-ol
CID 106302792
6-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]pyridin-3-ol
CID 113373334
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-1,2,4-triazol-3-yl)methanamine
CID 106302521
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-nonylguanidine;hydroiodide
CID 111386112

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol?
The IUPAC name of 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol (CID 106302869) is 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol.
What is the SMILES notation for 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol?
The canonical SMILES for 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol is CCn1cnnc1CNCCCCO.
What is the InChIKey of 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol?
The InChIKey is BHXDSMWJWNDCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-2-13-8-11-12-9(13)7-10-5-3-4-6-14/h8,10,14H,2-7H2,1H3.
What are the key properties of 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol?
4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol has a molecular weight of 198.27 g/mol, XLogP of 0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol is sourced from PubChem (CID 106302869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).