N-[4-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide

C27H28N4O3S — CID 16560379

IUPACN-[4-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)C(C)Sc2nnc(-c3cccc(C)c3)n2Cc2ccco2)cc1
InChIInChI=1S/C27H28N4O3S/c1-4-7-24(32)28-22-13-11-20(12-14-22)25(33)19(3)35-27-30-29-26(21-9-5-8-18(2)16-21)31(27)17-23-10-6-15-34-23/h5-6,8-16,19H,4,7,17H2,1-3H3,(H,28,32)
InChIKeyZMPLFTWPDJULIM-UHFFFAOYSA-N
MW488.61 g/mol
LogP6.00
Rot. Bonds10

About N-[4-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide

N-[4-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide (PubChem CID 16560379) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is N-[4-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide
PubChem CID16560379
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC NameN-[4-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(C(=O)C(C)Sc2nnc(-c3cccc(C)c3)n2Cc2ccco2)cc1
InChIInChI=1S/C27H28N4O3S/c1-4-7-24(32)28-22-13-11-20(12-14-22)25(33)19(3)35-27-30-29-26(21-9-5-8-18(2)16-21)31(27)17-23-10-6-15-34-23/h5-6,8-16,19H,4,7,17H2,1-3H3,(H,28,32)
InChIKeyZMPLFTWPDJULIM-UHFFFAOYSA-N
XLogP6.00
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 42974452
methyl 4-[[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2048416
2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 42972912
(2S)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 8543160
(2R)-2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7549290
2-[[4-(furan-2-ylmethyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2048524
2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 4843733
1-[4-(difluoromethoxy)phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16542689
2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8537859
(2R)-N-carbamoyl-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2559909
(2R)-N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41123881
N-(4-tert-butylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112785797

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide?
The IUPAC name of N-[4-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide (CID 16560379) is N-[4-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide?
The canonical SMILES for N-[4-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide is CCCC(=O)Nc1ccc(C(=O)C(C)Sc2nnc(-c3cccc(C)c3)n2Cc2ccco2)cc1.
What is the InChIKey of N-[4-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide?
The InChIKey is ZMPLFTWPDJULIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-4-7-24(32)28-22-13-11-20(12-14-22)25(33)19(3)35-27-30-29-26(21-9-5-8-18(2)16-21)31(27)17-23-10-6-15-34-23/h5-6,8-16,19H,4,7,17H2,1-3H3,(H,28,32).
What are the key properties of N-[4-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide?
N-[4-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide has a molecular weight of 488.61 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]butanamide is sourced from PubChem (CID 16560379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).