N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

C16H20N4S — CID 64546099

IUPACN-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCc1c(C(C)NCCCc2ncn[nH]2)sc2ccccc12
InChIInChI=1S/C16H20N4S/c1-11-13-6-3-4-7-14(13)21-16(11)12(2)17-9-5-8-15-18-10-19-20-15/h3-4,6-7,10,12,17H,5,8-9H2,1-2H3,(H,18,19,20)
InChIKeyLKXTVVOSWVKIQQ-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.61
Rot. Bonds6

About N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (PubChem CID 64546099) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
PubChem CID64546099
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC NameN-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCc1c(C(C)NCCCc2ncn[nH]2)sc2ccccc12
InChIInChI=1S/C16H20N4S/c1-11-13-6-3-4-7-14(13)21-16(11)12(2)17-9-5-8-15-18-10-19-20-15/h3-4,6-7,10,12,17H,5,8-9H2,1-2H3,(H,18,19,20)
InChIKeyLKXTVVOSWVKIQQ-UHFFFAOYSA-N
XLogP3.61
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The IUPAC name of N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (CID 64546099) is N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.
What is the SMILES notation for N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The canonical SMILES for N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is Cc1c(C(C)NCCCc2ncn[nH]2)sc2ccccc12.
What is the InChIKey of N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The InChIKey is LKXTVVOSWVKIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-11-13-6-3-4-7-14(13)21-16(11)12(2)17-9-5-8-15-18-10-19-20-15/h3-4,6-7,10,12,17H,5,8-9H2,1-2H3,(H,18,19,20).
What are the key properties of N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine has a molecular weight of 300.43 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is sourced from PubChem (CID 64546099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).