N-[(5-iodothiophen-3-yl)-(3-phenyltriazol-4-yl)methyl]ethanamine

C15H15IN4S — CID 105043247

IUPACN-[(5-iodothiophen-3-yl)-(3-phenyltriazol-4-yl)methyl]ethanamine
SMILESCCNC(c1csc(I)c1)c1cnnn1-c1ccccc1
InChIInChI=1S/C15H15IN4S/c1-2-17-15(11-8-14(16)21-10-11)13-9-18-19-20(13)12-6-4-3-5-7-12/h3-10,15,17H,2H2,1H3
InChIKeyOFXGQRRZJAXDQP-UHFFFAOYSA-N
MW410.28 g/mol
LogP3.63
Rot. Bonds5

About N-[(5-iodothiophen-3-yl)-(3-phenyltriazol-4-yl)methyl]ethanamine

N-[(5-iodothiophen-3-yl)-(3-phenyltriazol-4-yl)methyl]ethanamine (PubChem CID 105043247) has the molecular formula C15H15IN4S and a molecular weight of 410.28 g/mol. Its IUPAC name is N-[(5-iodothiophen-3-yl)-(3-phenyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-iodothiophen-3-yl)-(3-phenyltriazol-4-yl)methyl]ethanamine
PubChem CID105043247
Molecular FormulaC15H15IN4S
Molecular Weight410.28 g/mol
Exact Mass410.01
IUPAC NameN-[(5-iodothiophen-3-yl)-(3-phenyltriazol-4-yl)methyl]ethanamine
SMILESCCNC(c1csc(I)c1)c1cnnn1-c1ccccc1
InChIInChI=1S/C15H15IN4S/c1-2-17-15(11-8-14(16)21-10-11)13-9-18-19-20(13)12-6-4-3-5-7-12/h3-10,15,17H,2H2,1H3
InChIKeyOFXGQRRZJAXDQP-UHFFFAOYSA-N
XLogP3.63
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-phenyltriazol-4-yl)-pyrimidin-5-ylmethyl]ethanamine
CID 102923869
N-[(5-iodothiophen-3-yl)-phenylmethyl]ethanamine
CID 79693571
N-[(1-methylpyrazol-4-yl)-(3-phenyltriazol-4-yl)methyl]ethanamine
CID 114687984
N-[(3-phenyltriazol-4-yl)-(thiadiazol-4-yl)methyl]ethanamine
CID 105184404
N-[(5-bromofuran-2-yl)-(3-phenyltriazol-4-yl)methyl]ethanamine
CID 105043281
N-[(2-bromofuran-3-yl)-(3-phenyltriazol-4-yl)methyl]ethanamine
CID 106858669
N-[1-benzothiophen-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79693289
N-[(5-iodothiophen-3-yl)-quinolin-8-ylmethyl]ethanamine
CID 105021278
N-ethyl-1-(3-phenyltriazol-4-yl)butan-1-amine
CID 114687204
N-[furan-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine
CID 115855580
N-[(5-iodothiophen-3-yl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 115808897
N-[(5-iodothiophen-3-yl)-(4-methylphenyl)methyl]ethanamine
CID 79693662

Frequently Asked Questions

What is the IUPAC name of N-[(5-iodothiophen-3-yl)-(3-phenyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(5-iodothiophen-3-yl)-(3-phenyltriazol-4-yl)methyl]ethanamine (CID 105043247) is N-[(5-iodothiophen-3-yl)-(3-phenyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-iodothiophen-3-yl)-(3-phenyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-iodothiophen-3-yl)-(3-phenyltriazol-4-yl)methyl]ethanamine is CCNC(c1csc(I)c1)c1cnnn1-c1ccccc1.
What is the InChIKey of N-[(5-iodothiophen-3-yl)-(3-phenyltriazol-4-yl)methyl]ethanamine?
The InChIKey is OFXGQRRZJAXDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN4S/c1-2-17-15(11-8-14(16)21-10-11)13-9-18-19-20(13)12-6-4-3-5-7-12/h3-10,15,17H,2H2,1H3.
What are the key properties of N-[(5-iodothiophen-3-yl)-(3-phenyltriazol-4-yl)methyl]ethanamine?
N-[(5-iodothiophen-3-yl)-(3-phenyltriazol-4-yl)methyl]ethanamine has a molecular weight of 410.28 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-iodothiophen-3-yl)-(3-phenyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 105043247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).