N-but-3-en-2-ylsulfanyl-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine

C16H20ClFN4S2 — CID 143507495

IUPACN-but-3-en-2-ylsulfanyl-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
SMILESC=CC(C)SNCc1nnc(SCc2c(F)cccc2Cl)n1CC
InChIInChI=1S/C16H20ClFN4S2/c1-4-11(3)24-19-9-15-20-21-16(22(15)5-2)23-10-12-13(17)7-6-8-14(12)18/h4,6-8,11,19H,1,5,9-10H2,2-3H3
InChIKeyAAIKBOBRBBZQDX-UHFFFAOYSA-N
MW386.95 g/mol
LogP4.70
Rot. Bonds9

About N-but-3-en-2-ylsulfanyl-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine

N-but-3-en-2-ylsulfanyl-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 143507495) has the molecular formula C16H20ClFN4S2 and a molecular weight of 386.95 g/mol. Its IUPAC name is N-but-3-en-2-ylsulfanyl-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound NameN-but-3-en-2-ylsulfanyl-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
PubChem CID143507495
Molecular FormulaC16H20ClFN4S2
Molecular Weight386.95 g/mol
Exact Mass386.08
IUPAC NameN-but-3-en-2-ylsulfanyl-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
SMILESC=CC(C)SNCc1nnc(SCc2c(F)cccc2Cl)n1CC
InChIInChI=1S/C16H20ClFN4S2/c1-4-11(3)24-19-9-15-20-21-16(22(15)5-2)23-10-12-13(17)7-6-8-14(12)18/h4,6-8,11,19H,1,5,9-10H2,2-3H3
InChIKeyAAIKBOBRBBZQDX-UHFFFAOYSA-N
XLogP4.70
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-but-3-en-2-ylsulfanyl-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine 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

3-(benzenesulfonylmethyl)-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 23406302
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 21166955
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 19729170
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 17307681
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,4-dichlorophenyl)methylsulfinylmethyl]-4-ethyl-1,2,4-triazole
CID 1483495
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[[(R)-(2,4-dichlorophenyl)methylsulfinyl]methyl]-4-ethyl-1,2,4-triazole
CID 40844365
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 19631982
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19640562
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 17263662
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 19730959
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 21167065
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-propan-2-ylphenyl)tetrazole
CID 7561389

Frequently Asked Questions

What is the IUPAC name of N-but-3-en-2-ylsulfanyl-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of N-but-3-en-2-ylsulfanyl-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine (CID 143507495) is N-but-3-en-2-ylsulfanyl-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for N-but-3-en-2-ylsulfanyl-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for N-but-3-en-2-ylsulfanyl-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine is C=CC(C)SNCc1nnc(SCc2c(F)cccc2Cl)n1CC.
What is the InChIKey of N-but-3-en-2-ylsulfanyl-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is AAIKBOBRBBZQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN4S2/c1-4-11(3)24-19-9-15-20-21-16(22(15)5-2)23-10-12-13(17)7-6-8-14(12)18/h4,6-8,11,19H,1,5,9-10H2,2-3H3.
What are the key properties of N-but-3-en-2-ylsulfanyl-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
N-but-3-en-2-ylsulfanyl-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 386.95 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-en-2-ylsulfanyl-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 143507495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).