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

C14H15ClN4O — CID 82759650

IUPACN-[(2-chloro-1-benzofuran-3-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESClc1oc2ccccc2c1CNCCCc1ncn[nH]1
InChIInChI=1S/C14H15ClN4O/c15-14-11(10-4-1-2-5-12(10)20-14)8-16-7-3-6-13-17-9-18-19-13/h1-2,4-5,9,16H,3,6-8H2,(H,17,18,19)
InChIKeyYXXKQDPBPRYUGO-UHFFFAOYSA-N
MW290.75 g/mol
LogP2.93
Rot. Bonds6

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

N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (PubChem CID 82759650) has the molecular formula C14H15ClN4O and a molecular weight of 290.75 g/mol. Its IUPAC name is N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
PubChem CID82759650
Molecular FormulaC14H15ClN4O
Molecular Weight290.75 g/mol
Exact Mass290.09
IUPAC NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESClc1oc2ccccc2c1CNCCCc1ncn[nH]1
InChIInChI=1S/C14H15ClN4O/c15-14-11(10-4-1-2-5-12(10)20-14)8-16-7-3-6-13-17-9-18-19-13/h1-2,4-5,9,16H,3,6-8H2,(H,17,18,19)
InChIKeyYXXKQDPBPRYUGO-UHFFFAOYSA-N
XLogP2.93
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2-chloro-1-benzofuran-3-yl)methyl]-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-[(2-chloro-1-benzofuran-3-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (CID 82759650) is N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.
What is the SMILES notation for N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The canonical SMILES for N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is Clc1oc2ccccc2c1CNCCCc1ncn[nH]1.
What is the InChIKey of N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The InChIKey is YXXKQDPBPRYUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O/c15-14-11(10-4-1-2-5-12(10)20-14)8-16-7-3-6-13-17-9-18-19-13/h1-2,4-5,9,16H,3,6-8H2,(H,17,18,19).
What are the key properties of N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine has a molecular weight of 290.75 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is sourced from PubChem (CID 82759650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).