5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentan-1-ol

C9H18N4O — CID 107317324

IUPAC5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentan-1-ol
SMILESCn1ncnc1CNCCCCCO
InChIInChI=1S/C9H18N4O/c1-13-9(11-8-12-13)7-10-5-3-2-4-6-14/h8,10,14H,2-7H2,1H3
InChIKeyVSQIQTUMLAPFDI-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.07
Rot. Bonds7

About 5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentan-1-ol

5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentan-1-ol (PubChem CID 107317324) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is 5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentan-1-ol.

Molecular Properties

Compound Name5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentan-1-ol
PubChem CID107317324
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentan-1-ol
SMILESCn1ncnc1CNCCCCCO
InChIInChI=1S/C9H18N4O/c1-13-9(11-8-12-13)7-10-5-3-2-4-6-14/h8,10,14H,2-7H2,1H3
InChIKeyVSQIQTUMLAPFDI-UHFFFAOYSA-N
XLogP0.07
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 ≤ 50.07
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

4-iodo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
CID 106844460
4-[(2-propyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
CID 106841860
N-[(2-methyl-1,2,4-triazol-3-yl)methyl]hex-5-yn-1-amine
CID 106211368
3-cyclopentyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 106010455
2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]propan-1-ol
CID 115359975
2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]ethyl carbamate
CID 83211857
1-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-2-ol
CID 106246462
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-nonylguanidine
CID 111708115
1-hexyl-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706031
3-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylbutan-1-amine
CID 102905256
(2S)-3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
CID 79249141
3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
CID 79249791

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentan-1-ol?
The IUPAC name of 5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentan-1-ol (CID 107317324) is 5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentan-1-ol.
What is the SMILES notation for 5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentan-1-ol?
The canonical SMILES for 5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentan-1-ol is Cn1ncnc1CNCCCCCO.
What is the InChIKey of 5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentan-1-ol?
The InChIKey is VSQIQTUMLAPFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-13-9(11-8-12-13)7-10-5-3-2-4-6-14/h8,10,14H,2-7H2,1H3.
What are the key properties of 5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentan-1-ol?
5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentan-1-ol has a molecular weight of 198.27 g/mol, XLogP of 0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentan-1-ol is sourced from PubChem (CID 107317324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).