1-(7-iodoheptyl)-5-methyl-5-propyl-4H-triazole

C13H26IN3 — CID 130281224

IUPAC1-(7-iodoheptyl)-5-methyl-5-propyl-4H-triazole
SMILESCCCC1(C)CN=NN1CCCCCCCI
InChIInChI=1S/C13H26IN3/c1-3-9-13(2)12-15-16-17(13)11-8-6-4-5-7-10-14/h3-12H2,1-2H3
InChIKeyHQNSPKFUXQDYRD-UHFFFAOYSA-N
MW351.28 g/mol
LogP4.61
Rot. Bonds9

About 1-(7-iodoheptyl)-5-methyl-5-propyl-4H-triazole

1-(7-iodoheptyl)-5-methyl-5-propyl-4H-triazole (PubChem CID 130281224) has the molecular formula C13H26IN3 and a molecular weight of 351.28 g/mol. Its IUPAC name is 1-(7-iodoheptyl)-5-methyl-5-propyl-4H-triazole.

Molecular Properties

Compound Name1-(7-iodoheptyl)-5-methyl-5-propyl-4H-triazole
PubChem CID130281224
Molecular FormulaC13H26IN3
Molecular Weight351.28 g/mol
Exact Mass351.12
IUPAC Name1-(7-iodoheptyl)-5-methyl-5-propyl-4H-triazole
SMILESCCCC1(C)CN=NN1CCCCCCCI
InChIInChI=1S/C13H26IN3/c1-3-9-13(2)12-15-16-17(13)11-8-6-4-5-7-10-14/h3-12H2,1-2H3
InChIKeyHQNSPKFUXQDYRD-UHFFFAOYSA-N
XLogP4.61
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

CID 175765895
CID 175765895
1-iodotetradecane;phosphane
CID 88696051
1-iodooctane;phosphane
CID 88789975
1,11-diiodoundecane
CID 4060847
15-iodopentadec-7-yne
CID 10496912
hydroxysilane;1-iodohexane
CID 173047553
5-(3,3-dipropylazetidin-1-yl)pentan-1-ol
CID 107319611
ethoxymethoxymethoxyethane;6-iodohexylcyclopropane
CID 175225188
(4R,6S)-6-hexyl-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile
CID 102092384
(2S)-1-iodo-2-methyl-2-propylazetidine
CID 145095394
4-fluoro-1,2-dimethyl-2-propylpyrrolidine
CID 170704706
1-octyl-4,5-dihydrotriazole
CID 91256370

Frequently Asked Questions

What is the IUPAC name of 1-(7-iodoheptyl)-5-methyl-5-propyl-4H-triazole?
The IUPAC name of 1-(7-iodoheptyl)-5-methyl-5-propyl-4H-triazole (CID 130281224) is 1-(7-iodoheptyl)-5-methyl-5-propyl-4H-triazole.
What is the SMILES notation for 1-(7-iodoheptyl)-5-methyl-5-propyl-4H-triazole?
The canonical SMILES for 1-(7-iodoheptyl)-5-methyl-5-propyl-4H-triazole is CCCC1(C)CN=NN1CCCCCCCI.
What is the InChIKey of 1-(7-iodoheptyl)-5-methyl-5-propyl-4H-triazole?
The InChIKey is HQNSPKFUXQDYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26IN3/c1-3-9-13(2)12-15-16-17(13)11-8-6-4-5-7-10-14/h3-12H2,1-2H3.
What are the key properties of 1-(7-iodoheptyl)-5-methyl-5-propyl-4H-triazole?
1-(7-iodoheptyl)-5-methyl-5-propyl-4H-triazole has a molecular weight of 351.28 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-iodoheptyl)-5-methyl-5-propyl-4H-triazole is sourced from PubChem (CID 130281224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).