N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine

C14H12ClFN4O — CID 25020833

IUPACN-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine
SMILESCc1nc(NCc2ccc(-c3ccc(F)c(Cl)c3)o2)n[nH]1
InChIInChI=1S/C14H12ClFN4O/c1-8-18-14(20-19-8)17-7-10-3-5-13(21-10)9-2-4-12(16)11(15)6-9/h2-6H,7H2,1H3,(H2,17,18,19,20)
InChIKeyQGSJQRIMTNWLMK-UHFFFAOYSA-N
MW306.73 g/mol
LogP3.78
Rot. Bonds4

About N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine

N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine (PubChem CID 25020833) has the molecular formula C14H12ClFN4O and a molecular weight of 306.73 g/mol. Its IUPAC name is N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine
PubChem CID25020833
Molecular FormulaC14H12ClFN4O
Molecular Weight306.73 g/mol
Exact Mass306.07
IUPAC NameN-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine
SMILESCc1nc(NCc2ccc(-c3ccc(F)c(Cl)c3)o2)n[nH]1
InChIInChI=1S/C14H12ClFN4O/c1-8-18-14(20-19-8)17-7-10-3-5-13(21-10)9-2-4-12(16)11(15)6-9/h2-6H,7H2,1H3,(H2,17,18,19,20)
InChIKeyQGSJQRIMTNWLMK-UHFFFAOYSA-N
XLogP3.78
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.73
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine (CID 25020833) is N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine is Cc1nc(NCc2ccc(-c3ccc(F)c(Cl)c3)o2)n[nH]1.
What is the InChIKey of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine?
The InChIKey is QGSJQRIMTNWLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN4O/c1-8-18-14(20-19-8)17-7-10-3-5-13(21-10)9-2-4-12(16)11(15)6-9/h2-6H,7H2,1H3,(H2,17,18,19,20).
What are the key properties of N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine?
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine has a molecular weight of 306.73 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 25020833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).