N-[(5-bromothiophen-2-yl)methyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C16H15BrN4OS2 — CID 55360694

IUPACN-[(5-bromothiophen-2-yl)methyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCN(Cc1ccc(Br)s1)C(=O)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C16H15BrN4OS2/c1-21(8-13-6-7-14(17)24-13)15(22)12-4-2-11(3-5-12)9-23-16-18-10-19-20-16/h2-7,10H,8-9H2,1H3,(H,18,19,20)
InChIKeyAHWVTZYSNZBUBJ-UHFFFAOYSA-N
MW423.36 g/mol
LogP4.19
Rot. Bonds6

About N-[(5-bromothiophen-2-yl)methyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-[(5-bromothiophen-2-yl)methyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 55360694) has the molecular formula C16H15BrN4OS2 and a molecular weight of 423.36 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID55360694
Molecular FormulaC16H15BrN4OS2
Molecular Weight423.36 g/mol
Exact Mass421.99
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCN(Cc1ccc(Br)s1)C(=O)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C16H15BrN4OS2/c1-21(8-13-6-7-14(17)24-13)15(22)12-4-2-11(3-5-12)9-23-16-18-10-19-20-16/h2-7,10H,8-9H2,1H3,(H,18,19,20)
InChIKeyAHWVTZYSNZBUBJ-UHFFFAOYSA-N
XLogP4.19
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78771299
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 30795218
N-methyl-N-piperidin-4-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 119441420
N-[(5-bromothiophen-2-yl)methyl]-4-[(carbamoylamino)methyl]-N-methylbenzamide
CID 31792131
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 51241673
N-[(5-bromothiophen-2-yl)methyl]-N-methylpyridine-3-carboxamide
CID 78792336
N-[(5-bromothiophen-2-yl)methyl]-6-methoxy-N-methylpyridine-3-carboxamide
CID 27839528
N-benzyl-N-(furan-2-ylmethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55334081
N-(2-hydroxyethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78795124
N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 51156929
N-[(5-bromothiophen-2-yl)methyl]-N-methylnaphthalene-2-carboxamide
CID 9108829
3-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-methylbenzamide
CID 9108801

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 55360694) is N-[(5-bromothiophen-2-yl)methyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is CN(Cc1ccc(Br)s1)C(=O)c1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is AHWVTZYSNZBUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4OS2/c1-21(8-13-6-7-14(17)24-13)15(22)12-4-2-11(3-5-12)9-23-16-18-10-19-20-16/h2-7,10H,8-9H2,1H3,(H,18,19,20).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-[(5-bromothiophen-2-yl)methyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 423.36 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 55360694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).