N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H20ClN5O2S — CID 135903928

IUPACN-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2c[nH]c3ccccc23)n1Cc1ccco1)NCc1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN5O2S/c25-17-9-7-16(8-10-17)12-27-22(31)15-33-24-29-28-23(30(24)14-18-4-3-11-32-18)20-13-26-21-6-2-1-5-19(20)21/h1-11,13,26H,12,14-15H2,(H,27,31)
InChIKeyVRDQPDONIJGRHW-UHFFFAOYSA-N
MW477.98 g/mol
LogP5.13
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 135903928) has the molecular formula C24H20ClN5O2S and a molecular weight of 477.98 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID135903928
Molecular FormulaC24H20ClN5O2S
Molecular Weight477.98 g/mol
Exact Mass477.10
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2c[nH]c3ccccc23)n1Cc1ccco1)NCc1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN5O2S/c25-17-9-7-16(8-10-17)12-27-22(31)15-33-24-29-28-23(30(24)14-18-4-3-11-32-18)20-13-26-21-6-2-1-5-19(20)21/h1-11,13,26H,12,14-15H2,(H,27,31)
InChIKeyVRDQPDONIJGRHW-UHFFFAOYSA-N
XLogP5.13
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.98
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135903927
2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 135903944
N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2650299
N-cyclopropyl-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135903931
2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 112782567
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 2044805
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 135710263
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 35985704
N-[2-(4-chlorophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782542
N-[(2-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4580812
N'-[2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 3980659
(3R)-3-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 135898105

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 135903928) is N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1Cc1ccco1)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VRDQPDONIJGRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN5O2S/c25-17-9-7-16(8-10-17)12-27-22(31)15-33-24-29-28-23(30(24)14-18-4-3-11-32-18)20-13-26-21-6-2-1-5-19(20)21/h1-11,13,26H,12,14-15H2,(H,27,31).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 477.98 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135903928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).