1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodo-1,2,4-triazole

C12H12IN3O — CID 104772475

IUPAC1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodo-1,2,4-triazole
SMILESIc1ncn(CC2CCOc3ccccc32)n1
InChIInChI=1S/C12H12IN3O/c13-12-14-8-16(15-12)7-9-5-6-17-11-4-2-1-3-10(9)11/h1-4,8-9H,5-7H2
InChIKeyIKQPOSFZAFSTTM-UHFFFAOYSA-N
MW341.15 g/mol
LogP2.45
Rot. Bonds2

About 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodo-1,2,4-triazole

1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodo-1,2,4-triazole (PubChem CID 104772475) has the molecular formula C12H12IN3O and a molecular weight of 341.15 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodo-1,2,4-triazole.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodo-1,2,4-triazole
PubChem CID104772475
Molecular FormulaC12H12IN3O
Molecular Weight341.15 g/mol
Exact Mass341.00
IUPAC Name1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodo-1,2,4-triazole
SMILESIc1ncn(CC2CCOc3ccccc32)n1
InChIInChI=1S/C12H12IN3O/c13-12-14-8-16(15-12)7-9-5-6-17-11-4-2-1-3-10(9)11/h1-4,8-9H,5-7H2
InChIKeyIKQPOSFZAFSTTM-UHFFFAOYSA-N
XLogP2.45
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2,4-triazole-3-carboxylate
CID 104768768
1-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrazol-3-amine
CID 104768448
6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-5-iodopyrimidin-4-one
CID 114583740
6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrimidin-4-one
CID 114582018
(4R)-4-(iodomethyl)-3,4-dihydro-2H-chromene
CID 92908096
1-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrazole-4-sulfonamide
CID 104772593
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
N-[[1-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrazol-3-yl]methyl]propan-2-amine
CID 104771756
2-[1-(3,4-dihydro-2H-chromen-4-ylmethyl)triazol-4-yl]propan-2-amine
CID 104770992
4-(1-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)triazole
CID 104771073
1-(3,4-dihydro-2H-chromen-4-ylmethyl)imidazole-2-carbaldehyde
CID 104769066

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodo-1,2,4-triazole?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodo-1,2,4-triazole (CID 104772475) is 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodo-1,2,4-triazole.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodo-1,2,4-triazole?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodo-1,2,4-triazole is Ic1ncn(CC2CCOc3ccccc32)n1.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodo-1,2,4-triazole?
The InChIKey is IKQPOSFZAFSTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O/c13-12-14-8-16(15-12)7-9-5-6-17-11-4-2-1-3-10(9)11/h1-4,8-9H,5-7H2.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodo-1,2,4-triazole?
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodo-1,2,4-triazole has a molecular weight of 341.15 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodo-1,2,4-triazole is sourced from PubChem (CID 104772475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).