3-[4-(furan-2-ylmethyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide

C19H21N5O3S — CID 31045138

IUPAC3-[4-(furan-2-ylmethyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESCc1cccc(NC(=O)CSc2nnc(CCC(N)=O)n2Cc2ccco2)c1
InChIInChI=1S/C19H21N5O3S/c1-13-4-2-5-14(10-13)21-18(26)12-28-19-23-22-17(8-7-16(20)25)24(19)11-15-6-3-9-27-15/h2-6,9-10H,7-8,11-12H2,1H3,(H2,20,25)(H,21,26)
InChIKeyMXCVVROVVMGNQK-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.38
Rot. Bonds9

About 3-[4-(furan-2-ylmethyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide

3-[4-(furan-2-ylmethyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide (PubChem CID 31045138) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 3-[4-(furan-2-ylmethyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-(furan-2-ylmethyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
PubChem CID31045138
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name3-[4-(furan-2-ylmethyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESCc1cccc(NC(=O)CSc2nnc(CCC(N)=O)n2Cc2ccco2)c1
InChIInChI=1S/C19H21N5O3S/c1-13-4-2-5-14(10-13)21-18(26)12-28-19-23-22-17(8-7-16(20)25)24(19)11-15-6-3-9-27-15/h2-6,9-10H,7-8,11-12H2,1H3,(H2,20,25)(H,21,26)
InChIKeyMXCVVROVVMGNQK-UHFFFAOYSA-N
XLogP2.38
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 55516677
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CID 2048524
3-[5-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
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3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 38462394
2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 3327719
3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 55517265
2-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 24576290
3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 30284166
3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046111
methyl 4-[[2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2048416
N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3168945
3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[4-(furan-2-ylmethyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[4-(furan-2-ylmethyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide (CID 31045138) is 3-[4-(furan-2-ylmethyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-(furan-2-ylmethyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[4-(furan-2-ylmethyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide is Cc1cccc(NC(=O)CSc2nnc(CCC(N)=O)n2Cc2ccco2)c1.
What is the InChIKey of 3-[4-(furan-2-ylmethyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The InChIKey is MXCVVROVVMGNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-13-4-2-5-14(10-13)21-18(26)12-28-19-23-22-17(8-7-16(20)25)24(19)11-15-6-3-9-27-15/h2-6,9-10H,7-8,11-12H2,1H3,(H2,20,25)(H,21,26).
What are the key properties of 3-[4-(furan-2-ylmethyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
3-[4-(furan-2-ylmethyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide has a molecular weight of 399.48 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(furan-2-ylmethyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 31045138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).