N-(2-prop-2-ynylsulfanylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine

C14H17N5S — CID 103902546

IUPACN-(2-prop-2-ynylsulfanylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine
SMILESC#CCSCCNC(C)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C14H17N5S/c1-3-8-20-9-7-15-12(2)13-5-4-6-14(10-13)19-11-16-17-18-19/h1,4-6,10-12,15H,7-9H2,2H3
InChIKeyACLQUPCDWKICNG-UHFFFAOYSA-N
MW287.39 g/mol
LogP1.68
Rot. Bonds7

About N-(2-prop-2-ynylsulfanylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine

N-(2-prop-2-ynylsulfanylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine (PubChem CID 103902546) has the molecular formula C14H17N5S and a molecular weight of 287.39 g/mol. Its IUPAC name is N-(2-prop-2-ynylsulfanylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound NameN-(2-prop-2-ynylsulfanylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine
PubChem CID103902546
Molecular FormulaC14H17N5S
Molecular Weight287.39 g/mol
Exact Mass287.12
IUPAC NameN-(2-prop-2-ynylsulfanylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine
SMILESC#CCSCCNC(C)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C14H17N5S/c1-3-8-20-9-7-15-12(2)13-5-4-6-14(10-13)19-11-16-17-18-19/h1,4-6,10-12,15H,7-9H2,2H3
InChIKeyACLQUPCDWKICNG-UHFFFAOYSA-N
XLogP1.68
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2-prop-2-ynylsulfanylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]pent-3-yn-1-amine
CID 116642927
2,2-dimethyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]propan-1-amine
CID 61166998
N-(2-methylsulfinylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine
CID 115720609
3-methoxy-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]propan-1-amine
CID 43205101
1-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 115668118
4-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]butanamide
CID 60865372
N-[(1-propan-2-ylcyclopropyl)methyl]-1-[3-(tetrazol-1-yl)phenyl]ethanamine
CID 103903267
4-ethylsulfanyl-N-[1-[3-(tetrazol-1-yl)phenyl]ethyl]butan-2-amine
CID 115725419
2-hydroxy-3-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]propanamide
CID 106171764
N-(pyridin-2-ylmethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine
CID 43195693
1-[3-(tetrazol-1-yl)phenyl]-N-(thiophen-2-ylmethyl)ethanamine
CID 43204738
1-[3-(tetrazol-1-yl)phenyl]-N-[2-(1,3-thiazol-4-yl)ethyl]ethanamine
CID 63830975

Frequently Asked Questions

What is the IUPAC name of N-(2-prop-2-ynylsulfanylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine?
The IUPAC name of N-(2-prop-2-ynylsulfanylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine (CID 103902546) is N-(2-prop-2-ynylsulfanylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for N-(2-prop-2-ynylsulfanylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine?
The canonical SMILES for N-(2-prop-2-ynylsulfanylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine is C#CCSCCNC(C)c1cccc(-n2cnnn2)c1.
What is the InChIKey of N-(2-prop-2-ynylsulfanylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine?
The InChIKey is ACLQUPCDWKICNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5S/c1-3-8-20-9-7-15-12(2)13-5-4-6-14(10-13)19-11-16-17-18-19/h1,4-6,10-12,15H,7-9H2,2H3.
What are the key properties of N-(2-prop-2-ynylsulfanylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine?
N-(2-prop-2-ynylsulfanylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine has a molecular weight of 287.39 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-prop-2-ynylsulfanylethyl)-1-[3-(tetrazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 103902546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).