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

C18H13Cl2N5S — CID 16679491

IUPAC4-(2,3-dichlorophenyl)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine
SMILESClc1cccc(-n2cnnc2NCc2cccnc2-c2ccsc2)c1Cl
InChIInChI=1S/C18H13Cl2N5S/c19-14-4-1-5-15(16(14)20)25-11-23-24-18(25)22-9-12-3-2-7-21-17(12)13-6-8-26-10-13/h1-8,10-11H,9H2,(H,22,24)
InChIKeyNQJABPKGLMCHBX-UHFFFAOYSA-N
MW402.31 g/mol
LogP5.31
Rot. Bonds5

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

4-(2,3-dichlorophenyl)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine (PubChem CID 16679491) has the molecular formula C18H13Cl2N5S and a molecular weight of 402.31 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-(2,3-dichlorophenyl)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine
PubChem CID16679491
Molecular FormulaC18H13Cl2N5S
Molecular Weight402.31 g/mol
Exact Mass401.03
IUPAC Name4-(2,3-dichlorophenyl)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine
SMILESClc1cccc(-n2cnnc2NCc2cccnc2-c2ccsc2)c1Cl
InChIInChI=1S/C18H13Cl2N5S/c19-14-4-1-5-15(16(14)20)25-11-23-24-18(25)22-9-12-3-2-7-21-17(12)13-6-8-26-10-13/h1-8,10-11H,9H2,(H,22,24)
InChIKeyNQJABPKGLMCHBX-UHFFFAOYSA-N
XLogP5.31
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.31
LogP ≤ 55.31
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)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine?
The IUPAC name of 4-(2,3-dichlorophenyl)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine (CID 16679491) is 4-(2,3-dichlorophenyl)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-(2,3-dichlorophenyl)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 4-(2,3-dichlorophenyl)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine is Clc1cccc(-n2cnnc2NCc2cccnc2-c2ccsc2)c1Cl.
What is the InChIKey of 4-(2,3-dichlorophenyl)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine?
The InChIKey is NQJABPKGLMCHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N5S/c19-14-4-1-5-15(16(14)20)25-11-23-24-18(25)22-9-12-3-2-7-21-17(12)13-6-8-26-10-13/h1-8,10-11H,9H2,(H,22,24).
What are the key properties of 4-(2,3-dichlorophenyl)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine?
4-(2,3-dichlorophenyl)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine has a molecular weight of 402.31 g/mol, XLogP of 5.31, 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)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 16679491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).