4-bromo-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,5-dimethoxybenzamide

C14H17BrN4O3S — CID 56535930

IUPAC4-bromo-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,5-dimethoxybenzamide
SMILESCCn1c(CNC(=O)c2cc(OC)c(Br)c(OC)c2)n[nH]c1=S
InChIInChI=1S/C14H17BrN4O3S/c1-4-19-11(17-18-14(19)23)7-16-13(20)8-5-9(21-2)12(15)10(6-8)22-3/h5-6H,4,7H2,1-3H3,(H,16,20)(H,18,23)
InChIKeyKVCHQQXUEUVLJX-UHFFFAOYSA-N
MW401.29 g/mol
LogP2.67
Rot. Bonds6

About 4-bromo-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,5-dimethoxybenzamide

4-bromo-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,5-dimethoxybenzamide (PubChem CID 56535930) has the molecular formula C14H17BrN4O3S and a molecular weight of 401.29 g/mol. Its IUPAC name is 4-bromo-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound Name4-bromo-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,5-dimethoxybenzamide
PubChem CID56535930
Molecular FormulaC14H17BrN4O3S
Molecular Weight401.29 g/mol
Exact Mass400.02
IUPAC Name4-bromo-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,5-dimethoxybenzamide
SMILESCCn1c(CNC(=O)c2cc(OC)c(Br)c(OC)c2)n[nH]c1=S
InChIInChI=1S/C14H17BrN4O3S/c1-4-19-11(17-18-14(19)23)7-16-13(20)8-5-9(21-2)12(15)10(6-8)22-3/h5-6H,4,7H2,1-3H3,(H,16,20)(H,18,23)
InChIKeyKVCHQQXUEUVLJX-UHFFFAOYSA-N
XLogP2.67
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-methoxy-4-(3-methylbutoxy)benzamide
CID 56562290
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 56543652
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide
CID 1092803
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,4,5-triethoxybenzamide
CID 56537982
2-(4-bromophenoxy)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide
CID 56576360
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 56543752
4-[(3,5-difluorobenzoyl)amino]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxybenzamide
CID 56576043
5-(4-bromophenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
CID 56576336
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-(phenylsulfamoyl)benzamide
CID 56535931
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 56535832
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide
CID 56543877
4-bromo-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-propan-2-yloxybenzamide
CID 56578408

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,5-dimethoxybenzamide?
The IUPAC name of 4-bromo-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,5-dimethoxybenzamide (CID 56535930) is 4-bromo-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for 4-bromo-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,5-dimethoxybenzamide?
The canonical SMILES for 4-bromo-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,5-dimethoxybenzamide is CCn1c(CNC(=O)c2cc(OC)c(Br)c(OC)c2)n[nH]c1=S.
What is the InChIKey of 4-bromo-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,5-dimethoxybenzamide?
The InChIKey is KVCHQQXUEUVLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O3S/c1-4-19-11(17-18-14(19)23)7-16-13(20)8-5-9(21-2)12(15)10(6-8)22-3/h5-6H,4,7H2,1-3H3,(H,16,20)(H,18,23).
What are the key properties of 4-bromo-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,5-dimethoxybenzamide?
4-bromo-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,5-dimethoxybenzamide has a molecular weight of 401.29 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 56535930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).