N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C15H18N4O3S — CID 3212523

IUPACN-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1C
InChIInChI=1S/C15H18N4O3S/c1-3-4-13-17-18-15(19(13)2)23-8-14(20)16-10-5-6-11-12(7-10)22-9-21-11/h5-7H,3-4,8-9H2,1-2H3,(H,16,20)
InChIKeyDETFDTGDDFIZHL-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.23
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 3212523) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID3212523
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1C
InChIInChI=1S/C15H18N4O3S/c1-3-4-13-17-18-15(19(13)2)23-8-14(20)16-10-5-6-11-12(7-10)22-9-21-11/h5-7H,3-4,8-9H2,1-2H3,(H,16,20)
InChIKeyDETFDTGDDFIZHL-UHFFFAOYSA-N
XLogP2.23
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)acetamide
CID 6495547
N-(1,3-benzodioxol-5-yl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495729
2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 6495460
N-(1,3-benzodioxol-5-yl)-2-[[5-[(2-methoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500161
N-(1,3-benzodioxol-5-yl)-2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1150280
2-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 6495499
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2660032
N-(1,3-benzodioxol-5-yl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3212488
N-[[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 3899666
N-(1,3-benzodioxol-5-yl)-2-[[5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2029822
N-[(1R)-1-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 40990075

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 3212523) is N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1C.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is DETFDTGDDFIZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-3-4-13-17-18-15(19(13)2)23-8-14(20)16-10-5-6-11-12(7-10)22-9-21-11/h5-7H,3-4,8-9H2,1-2H3,(H,16,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 334.40 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3212523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).