N-carbamoyl-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

C19H21N5O3S — CID 18080429

IUPACN-carbamoyl-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCc1occc1-c1nnc(SC(C(=O)NC(N)=O)C(C)C)n1-c1ccccc1
InChIInChI=1S/C19H21N5O3S/c1-11(2)15(17(25)21-18(20)26)28-19-23-22-16(14-9-10-27-12(14)3)24(19)13-7-5-4-6-8-13/h4-11,15H,1-3H3,(H3,20,21,25,26)
InChIKeyVGFFBHDSJIEOLS-UHFFFAOYSA-N
MW399.48 g/mol
LogP3.15
Rot. Bonds6

About N-carbamoyl-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

N-carbamoyl-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 18080429) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is N-carbamoyl-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-carbamoyl-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID18080429
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC NameN-carbamoyl-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCc1occc1-c1nnc(SC(C(=O)NC(N)=O)C(C)C)n1-c1ccccc1
InChIInChI=1S/C19H21N5O3S/c1-11(2)15(17(25)21-18(20)26)28-19-23-22-16(14-9-10-27-12(14)3)24(19)13-7-5-4-6-8-13/h4-11,15H,1-3H3,(H3,20,21,25,26)
InChIKeyVGFFBHDSJIEOLS-UHFFFAOYSA-N
XLogP3.15
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-carbamoyl-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide with MolForge

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Related Compounds

(2R)-N-carbamoyl-3-methyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 7427516
N-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46674939
2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46811185
(2R)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9457116
N-cyclopropyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18080317
(2S)-N-carbamoyl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 40812490
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24651668
N-carbamoyl-3-methyl-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 112782200
N-cyclopropyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 43031810
N-carbamoyl-3-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 51140589
1-(azepan-1-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 43014887
N-carbamoyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 4801077

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of N-carbamoyl-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 18080429) is N-carbamoyl-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-carbamoyl-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-carbamoyl-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is Cc1occc1-c1nnc(SC(C(=O)NC(N)=O)C(C)C)n1-c1ccccc1.
What is the InChIKey of N-carbamoyl-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is VGFFBHDSJIEOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-11(2)15(17(25)21-18(20)26)28-19-23-22-16(14-9-10-27-12(14)3)24(19)13-7-5-4-6-8-13/h4-11,15H,1-3H3,(H3,20,21,25,26).
What are the key properties of N-carbamoyl-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
N-carbamoyl-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 399.48 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 18080429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).