4-iodo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine

C8H15IN4 — CID 106844460

IUPAC4-iodo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
SMILESCn1ncnc1CNCCCCI
InChIInChI=1S/C8H15IN4/c1-13-8(11-7-12-13)6-10-5-3-2-4-9/h7,10H,2-6H2,1H3
InChIKeyNCGKPCVMWXZRAS-UHFFFAOYSA-N
MW294.14 g/mol
LogP1.12
Rot. Bonds6

About 4-iodo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine

4-iodo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine (PubChem CID 106844460) has the molecular formula C8H15IN4 and a molecular weight of 294.14 g/mol. Its IUPAC name is 4-iodo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-iodo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
PubChem CID106844460
Molecular FormulaC8H15IN4
Molecular Weight294.14 g/mol
Exact Mass294.03
IUPAC Name4-iodo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
SMILESCn1ncnc1CNCCCCI
InChIInChI=1S/C8H15IN4/c1-13-8(11-7-12-13)6-10-5-3-2-4-9/h7,10H,2-6H2,1H3
InChIKeyNCGKPCVMWXZRAS-UHFFFAOYSA-N
XLogP1.12
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentan-1-ol
CID 107317324
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-methyl-1,2,4-triazol-3-yl)methylamino]ethyl carbamate
CID 83211857
3-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylbutan-1-amine
CID 102905256
1-methoxy-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-2-ol
CID 106246462
2-(2-methyl-1,3-thiazol-4-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 106045008
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 106416470
2-(5-chlorothiophen-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 106046082
4-[(2-propyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
CID 106841860
2,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]propan-1-ol
CID 115359975
N-[(1-methylcyclobutyl)methyl]-1-(2-methyl-1,2,4-triazol-3-yl)methanamine
CID 106813197

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
The IUPAC name of 4-iodo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine (CID 106844460) is 4-iodo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine.
What is the SMILES notation for 4-iodo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
The canonical SMILES for 4-iodo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine is Cn1ncnc1CNCCCCI.
What is the InChIKey of 4-iodo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
The InChIKey is NCGKPCVMWXZRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15IN4/c1-13-8(11-7-12-13)6-10-5-3-2-4-9/h7,10H,2-6H2,1H3.
What are the key properties of 4-iodo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine?
4-iodo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine has a molecular weight of 294.14 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine is sourced from PubChem (CID 106844460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).