2-[4-[3-[[[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]-1,4-diazepan-1-yl]acetamide

C21H24Cl2N8O — CID 16679489

IUPAC2-[4-[3-[[[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
SMILESNC(=O)CN1CCCN(c2ncccc2CNc2nncn2-c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C21H24Cl2N8O/c22-16-5-1-6-17(19(16)23)31-14-27-28-21(31)26-12-15-4-2-7-25-20(15)30-9-3-8-29(10-11-30)13-18(24)32/h1-2,4-7,14H,3,8-13H2,(H2,24,32)(H,26,28)
InChIKeyDTFRXXKIBRYMQX-UHFFFAOYSA-N
MW475.38 g/mol
LogP2.58
Rot. Bonds7

About 2-[4-[3-[[[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]-1,4-diazepan-1-yl]acetamide

2-[4-[3-[[[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 16679489) has the molecular formula C21H24Cl2N8O and a molecular weight of 475.38 g/mol. Its IUPAC name is 2-[4-[3-[[[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[3-[[[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
PubChem CID16679489
Molecular FormulaC21H24Cl2N8O
Molecular Weight475.38 g/mol
Exact Mass474.15
IUPAC Name2-[4-[3-[[[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
SMILESNC(=O)CN1CCCN(c2ncccc2CNc2nncn2-c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C21H24Cl2N8O/c22-16-5-1-6-17(19(16)23)31-14-27-28-21(31)26-12-15-4-2-7-25-20(15)30-9-3-8-29(10-11-30)13-18(24)32/h1-2,4-7,14H,3,8-13H2,(H2,24,32)(H,26,28)
InChIKeyDTFRXXKIBRYMQX-UHFFFAOYSA-N
XLogP2.58
TPSA105.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[3-[[[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]-1,4-diazepan-1-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-[[2-(azetidin-1-yl)-3-pyridinyl]methyl]-2-(2,3-dichlorophenyl)-1,2,4-triazol-3-amine
CID 16678190
2-(2,3-dichlorophenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazol-3-amine
CID 16678191
2-(2,3-dichlorophenyl)-N-[(2-methyl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine
CID 16678192
4-(2,3-dichlorophenyl)-N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine
CID 16679400
4-(2,3-dichlorophenyl)-N-[[2-(4-propan-2-yl-1,4-diazepan-1-yl)-3-pyridinyl]methyl]-1,2,4-triazol-3-amine
CID 16679490
4-(2,3-dichlorophenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazol-3-amine
CID 16679493
4-(2,3-dichlorophenyl)-N-[(2-methyl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine
CID 16679494
2-(2,3-dichlorophenyl)-N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine
CID 16679685
2-(2,3-dichlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1,2,4-triazol-3-amine
CID 16679686
N-(2,3-dichlorophenyl)-2-[4-[6-(2-methylimidazol-1-yl)-3-pyridinyl]triazol-1-yl]acetamide
CID 134151189
Tetrazole derivative 1
CID 68678249
N-[[2-(1,4-diazepan-1-yl)-3-pyridinyl]methyl]-1-(2,3-dichloro-4-fluorophenyl)tetrazol-5-amine
CID 68582051

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of 2-[4-[3-[[[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]-1,4-diazepan-1-yl]acetamide (CID 16679489) is 2-[4-[3-[[[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for 2-[4-[3-[[[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for 2-[4-[3-[[[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]-1,4-diazepan-1-yl]acetamide is NC(=O)CN1CCCN(c2ncccc2CNc2nncn2-c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 2-[4-[3-[[[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is DTFRXXKIBRYMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N8O/c22-16-5-1-6-17(19(16)23)31-14-27-28-21(31)26-12-15-4-2-7-25-20(15)30-9-3-8-29(10-11-30)13-18(24)32/h1-2,4-7,14H,3,8-13H2,(H2,24,32)(H,26,28).
What are the key properties of 2-[4-[3-[[[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]-1,4-diazepan-1-yl]acetamide?
2-[4-[3-[[[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 475.38 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]amino]methyl]-2-pyridinyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 16679489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).