N-methyl-N-[(5-nitrothiophen-3-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine

C16H17N5O2S — CID 87008647

IUPACN-methyl-N-[(5-nitrothiophen-3-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)Cc1csc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N5O2S/c1-12(19(2)8-13-7-16(21(22)23)24-9-13)14-3-5-15(6-4-14)20-11-17-10-18-20/h3-7,9-12H,8H2,1-2H3
InChIKeyBDJYCFBENWVVAR-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.43
Rot. Bonds6

About N-methyl-N-[(5-nitrothiophen-3-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine

N-methyl-N-[(5-nitrothiophen-3-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine (PubChem CID 87008647) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-methyl-N-[(5-nitrothiophen-3-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound NameN-methyl-N-[(5-nitrothiophen-3-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
PubChem CID87008647
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC NameN-methyl-N-[(5-nitrothiophen-3-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)Cc1csc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N5O2S/c1-12(19(2)8-13-7-16(21(22)23)24-9-13)14-3-5-15(6-4-14)20-11-17-10-18-20/h3-7,9-12H,8H2,1-2H3
InChIKeyBDJYCFBENWVVAR-UHFFFAOYSA-N
XLogP3.43
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
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

(1R)-N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 9284992
N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 55625873
N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 71912735
N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-en-1-amine
CID 86907029
N-methyl-2-nitro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 33183818
2-[4-[[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]phenyl]benzonitrile
CID 42937152
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 46615049
1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone
CID 56812053
2-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 92852384
4-bromo-N-methyl-3-nitro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 55383562
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
CID 78818390
(E)-N-methyl-3-(4-nitrophenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
CID 51201649

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(5-nitrothiophen-3-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The IUPAC name of N-methyl-N-[(5-nitrothiophen-3-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine (CID 87008647) is N-methyl-N-[(5-nitrothiophen-3-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for N-methyl-N-[(5-nitrothiophen-3-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The canonical SMILES for N-methyl-N-[(5-nitrothiophen-3-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine is CC(c1ccc(-n2cncn2)cc1)N(C)Cc1csc([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-N-[(5-nitrothiophen-3-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The InChIKey is BDJYCFBENWVVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-12(19(2)8-13-7-16(21(22)23)24-9-13)14-3-5-15(6-4-14)20-11-17-10-18-20/h3-7,9-12H,8H2,1-2H3.
What are the key properties of N-methyl-N-[(5-nitrothiophen-3-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
N-methyl-N-[(5-nitrothiophen-3-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine has a molecular weight of 343.41 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(5-nitrothiophen-3-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 87008647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).