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

C18H18Cl2N6 — CID 16679400

IUPAC4-(2,3-dichlorophenyl)-N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine
SMILESClc1cccc(-n2cnnc2NCc2cccnc2N2CCCC2)c1Cl
InChIInChI=1S/C18H18Cl2N6/c19-14-6-3-7-15(16(14)20)26-12-23-24-18(26)22-11-13-5-4-8-21-17(13)25-9-1-2-10-25/h3-8,12H,1-2,9-11H2,(H,22,24)
InChIKeyLZTKVXLGNNGLLJ-UHFFFAOYSA-N
MW389.29 g/mol
LogP4.18
Rot. Bonds5

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

4-(2,3-dichlorophenyl)-N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine (PubChem CID 16679400) has the molecular formula C18H18Cl2N6 and a molecular weight of 389.29 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)-N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-(2,3-dichlorophenyl)-N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine
PubChem CID16679400
Molecular FormulaC18H18Cl2N6
Molecular Weight389.29 g/mol
Exact Mass388.10
IUPAC Name4-(2,3-dichlorophenyl)-N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine
SMILESClc1cccc(-n2cnnc2NCc2cccnc2N2CCCC2)c1Cl
InChIInChI=1S/C18H18Cl2N6/c19-14-6-3-7-15(16(14)20)26-12-23-24-18(26)22-11-13-5-4-8-21-17(13)25-9-1-2-10-25/h3-8,12H,1-2,9-11H2,(H,22,24)
InChIKeyLZTKVXLGNNGLLJ-UHFFFAOYSA-N
XLogP4.18
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 54.18
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-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine?
The IUPAC name of 4-(2,3-dichlorophenyl)-N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine (CID 16679400) is 4-(2,3-dichlorophenyl)-N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-(2,3-dichlorophenyl)-N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 4-(2,3-dichlorophenyl)-N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine is Clc1cccc(-n2cnnc2NCc2cccnc2N2CCCC2)c1Cl.
What is the InChIKey of 4-(2,3-dichlorophenyl)-N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine?
The InChIKey is LZTKVXLGNNGLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N6/c19-14-6-3-7-15(16(14)20)26-12-23-24-18(26)22-11-13-5-4-8-21-17(13)25-9-1-2-10-25/h3-8,12H,1-2,9-11H2,(H,22,24).
What are the key properties of 4-(2,3-dichlorophenyl)-N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine?
4-(2,3-dichlorophenyl)-N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine has a molecular weight of 389.29 g/mol, XLogP of 4.18, 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-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 16679400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).