4-(2,3-dichlorophenyl)-5-methyl-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine

C19H15Cl2N5S — CID 16679492

IUPAC4-(2,3-dichlorophenyl)-5-methyl-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine
SMILESCc1nnc(NCc2cccnc2-c2ccsc2)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C19H15Cl2N5S/c1-12-24-25-19(26(12)16-6-2-5-15(20)17(16)21)23-10-13-4-3-8-22-18(13)14-7-9-27-11-14/h2-9,11H,10H2,1H3,(H,23,25)
InChIKeySMJNWZUHIGQMEW-UHFFFAOYSA-N
MW416.34 g/mol
LogP5.62
Rot. Bonds5

About 4-(2,3-dichlorophenyl)-5-methyl-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine

4-(2,3-dichlorophenyl)-5-methyl-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine (PubChem CID 16679492) has the molecular formula C19H15Cl2N5S and a molecular weight of 416.34 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)-5-methyl-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-(2,3-dichlorophenyl)-5-methyl-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine
PubChem CID16679492
Molecular FormulaC19H15Cl2N5S
Molecular Weight416.34 g/mol
Exact Mass415.04
IUPAC Name4-(2,3-dichlorophenyl)-5-methyl-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine
SMILESCc1nnc(NCc2cccnc2-c2ccsc2)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C19H15Cl2N5S/c1-12-24-25-19(26(12)16-6-2-5-15(20)17(16)21)23-10-13-4-3-8-22-18(13)14-7-9-27-11-14/h2-9,11H,10H2,1H3,(H,23,25)
InChIKeySMJNWZUHIGQMEW-UHFFFAOYSA-N
XLogP5.62
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.34
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenyl)-5-methyl-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine?
The IUPAC name of 4-(2,3-dichlorophenyl)-5-methyl-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine (CID 16679492) is 4-(2,3-dichlorophenyl)-5-methyl-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-(2,3-dichlorophenyl)-5-methyl-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 4-(2,3-dichlorophenyl)-5-methyl-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine is Cc1nnc(NCc2cccnc2-c2ccsc2)n1-c1cccc(Cl)c1Cl.
What is the InChIKey of 4-(2,3-dichlorophenyl)-5-methyl-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine?
The InChIKey is SMJNWZUHIGQMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N5S/c1-12-24-25-19(26(12)16-6-2-5-15(20)17(16)21)23-10-13-4-3-8-22-18(13)14-7-9-27-11-14/h2-9,11H,10H2,1H3,(H,23,25).
What are the key properties of 4-(2,3-dichlorophenyl)-5-methyl-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine?
4-(2,3-dichlorophenyl)-5-methyl-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine has a molecular weight of 416.34 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichlorophenyl)-5-methyl-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 16679492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).