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

C14H13BrN4O — CID 17057869

IUPACN-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-1H-1,2,4-triazol-5-amine
SMILESCc1cc(-c2ccc(CNc3ncn[nH]3)o2)ccc1Br
InChIInChI=1S/C14H13BrN4O/c1-9-6-10(2-4-12(9)15)13-5-3-11(20-13)7-16-14-17-8-18-19-14/h2-6,8H,7H2,1H3,(H2,16,17,18,19)
InChIKeyDIYUZNIENSLPNL-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.75
Rot. Bonds4

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

N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 17057869) has the molecular formula C14H13BrN4O and a molecular weight of 333.19 g/mol. Its IUPAC name is N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-1H-1,2,4-triazol-5-amine
PubChem CID17057869
Molecular FormulaC14H13BrN4O
Molecular Weight333.19 g/mol
Exact Mass332.03
IUPAC NameN-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-1H-1,2,4-triazol-5-amine
SMILESCc1cc(-c2ccc(CNc3ncn[nH]3)o2)ccc1Br
InChIInChI=1S/C14H13BrN4O/c1-9-6-10(2-4-12(9)15)13-5-3-11(20-13)7-16-14-17-8-18-19-14/h2-6,8H,7H2,1H3,(H2,16,17,18,19)
InChIKeyDIYUZNIENSLPNL-UHFFFAOYSA-N
XLogP3.75
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-1H-1,2,4-triazol-5-amine (CID 17057869) is N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-1H-1,2,4-triazol-5-amine is Cc1cc(-c2ccc(CNc3ncn[nH]3)o2)ccc1Br.
What is the InChIKey of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is DIYUZNIENSLPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O/c1-9-6-10(2-4-12(9)15)13-5-3-11(20-13)7-16-14-17-8-18-19-14/h2-6,8H,7H2,1H3,(H2,16,17,18,19).
What are the key properties of N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-1H-1,2,4-triazol-5-amine?
N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 333.19 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 17057869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).