5-amino-1-(3,5-dimethylphenyl)-N-(furan-2-ylmethyl)triazole-4-carboxamide

C16H17N5O2 — CID 3245543

IUPAC5-amino-1-(3,5-dimethylphenyl)-N-(furan-2-ylmethyl)triazole-4-carboxamide
SMILESCc1cc(C)cc(-n2nnc(C(=O)NCc3ccco3)c2N)c1
InChIInChI=1S/C16H17N5O2/c1-10-6-11(2)8-12(7-10)21-15(17)14(19-20-21)16(22)18-9-13-4-3-5-23-13/h3-8H,9,17H2,1-2H3,(H,18,22)
InChIKeyCHXJILORSDMAPN-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.99
Rot. Bonds4

About 5-amino-1-(3,5-dimethylphenyl)-N-(furan-2-ylmethyl)triazole-4-carboxamide

5-amino-1-(3,5-dimethylphenyl)-N-(furan-2-ylmethyl)triazole-4-carboxamide (PubChem CID 3245543) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 5-amino-1-(3,5-dimethylphenyl)-N-(furan-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(3,5-dimethylphenyl)-N-(furan-2-ylmethyl)triazole-4-carboxamide
PubChem CID3245543
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name5-amino-1-(3,5-dimethylphenyl)-N-(furan-2-ylmethyl)triazole-4-carboxamide
SMILESCc1cc(C)cc(-n2nnc(C(=O)NCc3ccco3)c2N)c1
InChIInChI=1S/C16H17N5O2/c1-10-6-11(2)8-12(7-10)21-15(17)14(19-20-21)16(22)18-9-13-4-3-5-23-13/h3-8H,9,17H2,1-2H3,(H,18,22)
InChIKeyCHXJILORSDMAPN-UHFFFAOYSA-N
XLogP1.99
TPSA98.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-1-(4-bromophenyl)-N-(furan-2-ylmethyl)triazole-4-carboxamide
CID 17015687
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 858459
5-amino-N-benzyl-1-(3-methylphenyl)triazole-4-carboxamide
CID 3238804
6-amino-N-(furan-2-ylmethyl)pyridazine-3-carboxamide
CID 62156387
5-amino-N-(furan-2-ylmethyl)-2-methylbenzamide
CID 61290383
N-(furan-2-ylmethyl)-4-(5-methyltetrazol-1-yl)benzamide
CID 53370069
5-amino-N-benzyl-1-phenyltriazole-4-carboxamide
CID 17015753
5-amino-N-benzyl-1-(2-methylphenyl)triazole-4-carboxamide
CID 17015755
6-(3,5-dimethylanilino)-N-(furan-2-ylmethyl)-2-methylpyrimidine-4-carboxamide
CID 109368142
2-amino-N-(furan-2-ylmethyl)-6-methylbenzamide
CID 16782827
N-(furan-2-ylmethyl)-3-methylbenzamide
CID 796307
5-amino-N-(furan-2-ylmethyl)-2H-triazole-4-carboxamide
CID 110484783

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3,5-dimethylphenyl)-N-(furan-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-(3,5-dimethylphenyl)-N-(furan-2-ylmethyl)triazole-4-carboxamide (CID 3245543) is 5-amino-1-(3,5-dimethylphenyl)-N-(furan-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(3,5-dimethylphenyl)-N-(furan-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(3,5-dimethylphenyl)-N-(furan-2-ylmethyl)triazole-4-carboxamide is Cc1cc(C)cc(-n2nnc(C(=O)NCc3ccco3)c2N)c1.
What is the InChIKey of 5-amino-1-(3,5-dimethylphenyl)-N-(furan-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is CHXJILORSDMAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-10-6-11(2)8-12(7-10)21-15(17)14(19-20-21)16(22)18-9-13-4-3-5-23-13/h3-8H,9,17H2,1-2H3,(H,18,22).
What are the key properties of 5-amino-1-(3,5-dimethylphenyl)-N-(furan-2-ylmethyl)triazole-4-carboxamide?
5-amino-1-(3,5-dimethylphenyl)-N-(furan-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 311.35 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3,5-dimethylphenyl)-N-(furan-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 3245543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).