3-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]propan-1-amine

C11H12ClFN4 — CID 114455220

IUPAC3-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2cc(F)cc(Cl)c2)nn1
InChIInChI=1S/C11H12ClFN4/c12-9-4-8(5-10(13)6-9)11-7-17(16-15-11)3-1-2-14/h4-7H,1-3,14H2
InChIKeyDVJGOMJZSNSLIW-UHFFFAOYSA-N
MW254.70 g/mol
LogP2.09
Rot. Bonds4

About 3-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]propan-1-amine

3-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]propan-1-amine (PubChem CID 114455220) has the molecular formula C11H12ClFN4 and a molecular weight of 254.70 g/mol. Its IUPAC name is 3-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]propan-1-amine
PubChem CID114455220
Molecular FormulaC11H12ClFN4
Molecular Weight254.70 g/mol
Exact Mass254.07
IUPAC Name3-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2cc(F)cc(Cl)c2)nn1
InChIInChI=1S/C11H12ClFN4/c12-9-4-8(5-10(13)6-9)11-7-17(16-15-11)3-1-2-14/h4-7H,1-3,14H2
InChIKeyDVJGOMJZSNSLIW-UHFFFAOYSA-N
XLogP2.09
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]propan-1-amine (CID 114455220) is 3-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]propan-1-amine is NCCCn1cc(-c2cc(F)cc(Cl)c2)nn1.
What is the InChIKey of 3-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]propan-1-amine?
The InChIKey is DVJGOMJZSNSLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4/c12-9-4-8(5-10(13)6-9)11-7-17(16-15-11)3-1-2-14/h4-7H,1-3,14H2.
What are the key properties of 3-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]propan-1-amine?
3-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]propan-1-amine has a molecular weight of 254.70 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]propan-1-amine is sourced from PubChem (CID 114455220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).