N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C12H15N5O3S — CID 87045135

IUPACN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCc1cc(C(C)NC(=O)Cn2cnc([N+](=O)[O-])n2)c(C)s1
InChIInChI=1S/C12H15N5O3S/c1-7-4-10(9(3)21-7)8(2)14-11(18)5-16-6-13-12(15-16)17(19)20/h4,6,8H,5H2,1-3H3,(H,14,18)
InChIKeyPWGSEWWSHRGRLV-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.74
Rot. Bonds5

About N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 87045135) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID87045135
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCc1cc(C(C)NC(=O)Cn2cnc([N+](=O)[O-])n2)c(C)s1
InChIInChI=1S/C12H15N5O3S/c1-7-4-10(9(3)21-7)8(2)14-11(18)5-16-6-13-12(15-16)17(19)20/h4,6,8H,5H2,1-3H3,(H,14,18)
InChIKeyPWGSEWWSHRGRLV-UHFFFAOYSA-N
XLogP1.74
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-chlorophenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 47051468
N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 47058537
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 6942655
N-[4-(4-bromophenyl)butan-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 86834491
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-hydroxypentanamide
CID 79204774
2-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569421
N-(2-methylsulfanylethyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 23274405
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420023
ethyl 4-(3-nitro-1,2,4-triazol-1-yl)-3-oxobutanoate
CID 60974661
N-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-oxoethyl]butanamide
CID 47297770
5-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]pentanamide
CID 107908544
1-(3-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 62024552

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 87045135) is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is Cc1cc(C(C)NC(=O)Cn2cnc([N+](=O)[O-])n2)c(C)s1.
What is the InChIKey of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is PWGSEWWSHRGRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-7-4-10(9(3)21-7)8(2)14-11(18)5-16-6-13-12(15-16)17(19)20/h4,6,8H,5H2,1-3H3,(H,14,18).
What are the key properties of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 309.35 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 87045135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).