4-iodo-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole

C6H9F3IN3 — CID 87803438

IUPAC4-iodo-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole
SMILESCCCN1N=CN(I)C1C(F)(F)F
InChIInChI=1S/C6H9F3IN3/c1-2-3-13-5(6(7,8)9)12(10)4-11-13/h4-5H,2-3H2,1H3
InChIKeyIGKOPKMXZBBSPN-UHFFFAOYSA-N
MW307.06 g/mol
LogP2.20
Rot. Bonds2

About 4-iodo-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole

4-iodo-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole (PubChem CID 87803438) has the molecular formula C6H9F3IN3 and a molecular weight of 307.06 g/mol. Its IUPAC name is 4-iodo-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-iodo-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole
PubChem CID87803438
Molecular FormulaC6H9F3IN3
Molecular Weight307.06 g/mol
Exact Mass306.98
IUPAC Name4-iodo-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole
SMILESCCCN1N=CN(I)C1C(F)(F)F
InChIInChI=1S/C6H9F3IN3/c1-2-3-13-5(6(7,8)9)12(10)4-11-13/h4-5H,2-3H2,1H3
InChIKeyIGKOPKMXZBBSPN-UHFFFAOYSA-N
XLogP2.20
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.06
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole?
The IUPAC name of 4-iodo-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole (CID 87803438) is 4-iodo-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 4-iodo-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 4-iodo-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole is CCCN1N=CN(I)C1C(F)(F)F.
What is the InChIKey of 4-iodo-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole?
The InChIKey is IGKOPKMXZBBSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3IN3/c1-2-3-13-5(6(7,8)9)12(10)4-11-13/h4-5H,2-3H2,1H3.
What are the key properties of 4-iodo-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole?
4-iodo-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole has a molecular weight of 307.06 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 87803438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).