N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide

C14H16N6O2S — CID 50981698

IUPACN-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
SMILESCc1cnc(CN(C)C(=O)c2ccc(CSc3ncn[nH]3)o2)[nH]1
InChIInChI=1S/C14H16N6O2S/c1-9-5-15-12(18-9)6-20(2)13(21)11-4-3-10(22-11)7-23-14-16-8-17-19-14/h3-5,8H,6-7H2,1-2H3,(H,15,18)(H,16,17,19)
InChIKeyXQQKEHLTIPHFQF-UHFFFAOYSA-N
MW332.39 g/mol
LogP1.99
Rot. Bonds6

About N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide

N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide (PubChem CID 50981698) has the molecular formula C14H16N6O2S and a molecular weight of 332.39 g/mol. Its IUPAC name is N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
PubChem CID50981698
Molecular FormulaC14H16N6O2S
Molecular Weight332.39 g/mol
Exact Mass332.11
IUPAC NameN-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide
SMILESCc1cnc(CN(C)C(=O)c2ccc(CSc3ncn[nH]3)o2)[nH]1
InChIInChI=1S/C14H16N6O2S/c1-9-5-15-12(18-9)6-20(2)13(21)11-4-3-10(22-11)7-23-14-16-8-17-19-14/h3-5,8H,6-7H2,1-2H3,(H,15,18)(H,16,17,19)
InChIKeyXQQKEHLTIPHFQF-UHFFFAOYSA-N
XLogP1.99
TPSA103.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide?
The IUPAC name of N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide (CID 50981698) is N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide?
The canonical SMILES for N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide is Cc1cnc(CN(C)C(=O)c2ccc(CSc3ncn[nH]3)o2)[nH]1.
What is the InChIKey of N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide?
The InChIKey is XQQKEHLTIPHFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O2S/c1-9-5-15-12(18-9)6-20(2)13(21)11-4-3-10(22-11)7-23-14-16-8-17-19-14/h3-5,8H,6-7H2,1-2H3,(H,15,18)(H,16,17,19).
What are the key properties of N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide?
N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide has a molecular weight of 332.39 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxamide is sourced from PubChem (CID 50981698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).