3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine

C20H21ClN6 — CID 112950432

IUPAC3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESClc1ccccc1CNc1nncc(Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C20H21ClN6/c21-18-6-2-1-5-15(18)13-22-20-25-19(14-23-26-20)24-16-7-9-17(10-8-16)27-11-3-4-12-27/h1-2,5-10,14H,3-4,11-13H2,(H2,22,24,25,26)
InChIKeyLEFSOYJVGIOZIO-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.48
Rot. Bonds6

About 3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine

3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112950432) has the molecular formula C20H21ClN6 and a molecular weight of 380.88 g/mol. Its IUPAC name is 3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112950432
Molecular FormulaC20H21ClN6
Molecular Weight380.88 g/mol
Exact Mass380.15
IUPAC Name3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESClc1ccccc1CNc1nncc(Nc2ccc(N3CCCC3)cc2)n1
InChIInChI=1S/C20H21ClN6/c21-18-6-2-1-5-15(18)13-22-20-25-19(14-23-26-20)24-16-7-9-17(10-8-16)27-11-3-4-12-27/h1-2,5-10,14H,3-4,11-13H2,(H2,22,24,25,26)
InChIKeyLEFSOYJVGIOZIO-UHFFFAOYSA-N
XLogP4.48
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine 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-N-[(2-chlorophenyl)methyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950294
3-N-(2-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965808
3-N-[(2-chlorophenyl)methyl]-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950390
3-N-(2-ethylphenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964111
N-[(2-chlorophenyl)methyl]-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941828
3-N-[(2-chlorophenyl)methyl]-5-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950381
5-N-[(2-methoxyphenyl)methyl]-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950846
3-N-[(2-chlorophenyl)methyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112950416
3-N-[(3-methylphenyl)methyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112948496
5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966522
3-N-[2-(1H-indol-3-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112955901
3-N-(4-bromophenyl)-5-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950270

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112950432) is 3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is Clc1ccccc1CNc1nncc(Nc2ccc(N3CCCC3)cc2)n1.
What is the InChIKey of 3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is LEFSOYJVGIOZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6/c21-18-6-2-1-5-15(18)13-22-20-25-19(14-23-26-20)24-16-7-9-17(10-8-16)27-11-3-4-12-27/h1-2,5-10,14H,3-4,11-13H2,(H2,22,24,25,26).
What are the key properties of 3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 380.88 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112950432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).