5-(methylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide

C12H16N4O2S — CID 64548096

IUPAC5-(methylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide
SMILESCSCc1ccc(C(=O)NCCCc2ncn[nH]2)o1
InChIInChI=1S/C12H16N4O2S/c1-19-7-9-4-5-10(18-9)12(17)13-6-2-3-11-14-8-15-16-11/h4-5,8H,2-3,6-7H2,1H3,(H,13,17)(H,14,15,16)
InChIKeyLLVNUZAOUMHUJX-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.62
Rot. Bonds7

About 5-(methylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide

5-(methylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide (PubChem CID 64548096) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 5-(methylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(methylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide
PubChem CID64548096
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name5-(methylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide
SMILESCSCc1ccc(C(=O)NCCCc2ncn[nH]2)o1
InChIInChI=1S/C12H16N4O2S/c1-19-7-9-4-5-10(18-9)12(17)13-6-2-3-11-14-8-15-16-11/h4-5,8H,2-3,6-7H2,1H3,(H,13,17)(H,14,15,16)
InChIKeyLLVNUZAOUMHUJX-UHFFFAOYSA-N
XLogP1.62
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1H-imidazol-2-yl)propyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 91796962
5-(difluoromethylsulfanylmethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]furan-2-carboxamide
CID 64546592
N-methyl-5-(methylsulfanylmethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)furan-2-carboxamide
CID 64509939
2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64548489
N-[2-(5-methylfuran-2-yl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 90652745
methyl 6-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]hexanoate
CID 43404526
1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclopentane-1-carboxamide
CID 79001381
5-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)furan-2-carboxamide
CID 60982681
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 103800603
N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-3-carboxamide
CID 64546872
5-chloro-2-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 115532376
N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyridine-3-carboxamide
CID 64548665

Frequently Asked Questions

What is the IUPAC name of 5-(methylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide?
The IUPAC name of 5-(methylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide (CID 64548096) is 5-(methylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide.
What is the SMILES notation for 5-(methylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide?
The canonical SMILES for 5-(methylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide is CSCc1ccc(C(=O)NCCCc2ncn[nH]2)o1.
What is the InChIKey of 5-(methylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide?
The InChIKey is LLVNUZAOUMHUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-19-7-9-4-5-10(18-9)12(17)13-6-2-3-11-14-8-15-16-11/h4-5,8H,2-3,6-7H2,1H3,(H,13,17)(H,14,15,16).
What are the key properties of 5-(methylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide?
5-(methylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide has a molecular weight of 280.35 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylsulfanylmethyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]furan-2-carboxamide is sourced from PubChem (CID 64548096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).