[4-cyclopropyl-5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine

C12H13Cl2N5S — CID 116519568

IUPAC[4-cyclopropyl-5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(SCc2cnc(Cl)cc2Cl)n1C1CC1
InChIInChI=1S/C12H13Cl2N5S/c13-9-3-10(14)16-5-7(9)6-20-12-18-17-11(4-15)19(12)8-1-2-8/h3,5,8H,1-2,4,6,15H2
InChIKeyCABWWVZOJBRVDE-UHFFFAOYSA-N
MW330.24 g/mol
LogP3.07
Rot. Bonds5

About [4-cyclopropyl-5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine

[4-cyclopropyl-5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 116519568) has the molecular formula C12H13Cl2N5S and a molecular weight of 330.24 g/mol. Its IUPAC name is [4-cyclopropyl-5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-cyclopropyl-5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID116519568
Molecular FormulaC12H13Cl2N5S
Molecular Weight330.24 g/mol
Exact Mass329.03
IUPAC Name[4-cyclopropyl-5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(SCc2cnc(Cl)cc2Cl)n1C1CC1
InChIInChI=1S/C12H13Cl2N5S/c13-9-3-10(14)16-5-7(9)6-20-12-18-17-11(4-15)19(12)8-1-2-8/h3,5,8H,1-2,4,6,15H2
InChIKeyCABWWVZOJBRVDE-UHFFFAOYSA-N
XLogP3.07
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [4-cyclopropyl-5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-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

[5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 63315081
[5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 116519566
[4-cyclopropyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314327
[5-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 55203724
[4-cyclopropyl-5-[(2-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314954
[4-cyclopropyl-5-(1,2,4-oxadiazol-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 55206590
[4-cyclopropyl-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314947
[4-cyclopropyl-5-[(2-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 102876969
[5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 63314862
[4-cyclopropyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314684
4-cyclopropyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-amine
CID 38667321
[5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102630102

Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-cyclopropyl-5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 116519568) is [4-cyclopropyl-5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-cyclopropyl-5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-cyclopropyl-5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is NCc1nnc(SCc2cnc(Cl)cc2Cl)n1C1CC1.
What is the InChIKey of [4-cyclopropyl-5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is CABWWVZOJBRVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N5S/c13-9-3-10(14)16-5-7(9)6-20-12-18-17-11(4-15)19(12)8-1-2-8/h3,5,8H,1-2,4,6,15H2.
What are the key properties of [4-cyclopropyl-5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
[4-cyclopropyl-5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 330.24 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-5-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 116519568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).