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

C15H15ClN4O2 — CID 16767034

IUPACN-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine
SMILESCOc1ccc(-c2ccc(CNc3n[nH]c(C)n3)o2)cc1Cl
InChIInChI=1S/C15H15ClN4O2/c1-9-18-15(20-19-9)17-8-11-4-6-13(22-11)10-3-5-14(21-2)12(16)7-10/h3-7H,8H2,1-2H3,(H2,17,18,19,20)
InChIKeyLRRXGBWHCDNCIZ-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.65
Rot. Bonds5

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

N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine (PubChem CID 16767034) has the molecular formula C15H15ClN4O2 and a molecular weight of 318.76 g/mol. Its IUPAC name is N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine
PubChem CID16767034
Molecular FormulaC15H15ClN4O2
Molecular Weight318.76 g/mol
Exact Mass318.09
IUPAC NameN-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine
SMILESCOc1ccc(-c2ccc(CNc3n[nH]c(C)n3)o2)cc1Cl
InChIInChI=1S/C15H15ClN4O2/c1-9-18-15(20-19-9)17-8-11-4-6-13(22-11)10-3-5-14(21-2)12(16)7-10/h3-7H,8H2,1-2H3,(H2,17,18,19,20)
InChIKeyLRRXGBWHCDNCIZ-UHFFFAOYSA-N
XLogP3.65
TPSA75.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine (CID 16767034) is N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine is COc1ccc(-c2ccc(CNc3n[nH]c(C)n3)o2)cc1Cl.
What is the InChIKey of N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine?
The InChIKey is LRRXGBWHCDNCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2/c1-9-18-15(20-19-9)17-8-11-4-6-13(22-11)10-3-5-14(21-2)12(16)7-10/h3-7H,8H2,1-2H3,(H2,17,18,19,20).
What are the key properties of N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine?
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine has a molecular weight of 318.76 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-5-methyl-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 16767034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).