N-(1-benzothiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

C14H16N4S — CID 64547306

IUPACN-(1-benzothiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESc1ccc2c(CNCCCc3ncn[nH]3)csc2c1
InChIInChI=1S/C14H16N4S/c1-2-5-13-12(4-1)11(9-19-13)8-15-7-3-6-14-16-10-17-18-14/h1-2,4-5,9-10,15H,3,6-8H2,(H,16,17,18)
InChIKeyFPBDWFBSYQWQKS-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.74
Rot. Bonds6

About N-(1-benzothiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

N-(1-benzothiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (PubChem CID 64547306) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
PubChem CID64547306
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESc1ccc2c(CNCCCc3ncn[nH]3)csc2c1
InChIInChI=1S/C14H16N4S/c1-2-5-13-12(4-1)11(9-19-13)8-15-7-3-6-14-16-10-17-18-14/h1-2,4-5,9-10,15H,3,6-8H2,(H,16,17,18)
InChIKeyFPBDWFBSYQWQKS-UHFFFAOYSA-N
XLogP2.74
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (CID 64547306) is N-(1-benzothiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is c1ccc2c(CNCCCc3ncn[nH]3)csc2c1.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The InChIKey is FPBDWFBSYQWQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-2-5-13-12(4-1)11(9-19-13)8-15-7-3-6-14-16-10-17-18-14/h1-2,4-5,9-10,15H,3,6-8H2,(H,16,17,18).
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
N-(1-benzothiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine has a molecular weight of 272.38 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is sourced from PubChem (CID 64547306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).