3-[4-[[2-chloro-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine

C15H22ClN7 — CID 13267643

IUPAC3-[4-[[2-chloro-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCN(C)c1ccc(CN2CCN(c3n[nH]c(N)n3)CC2)c(Cl)c1
InChIInChI=1S/C15H22ClN7/c1-21(2)12-4-3-11(13(16)9-12)10-22-5-7-23(8-6-22)15-18-14(17)19-20-15/h3-4,9H,5-8,10H2,1-2H3,(H3,17,18,19,20)
InChIKeyICDXFDXCPXRTDO-UHFFFAOYSA-N
MW335.84 g/mol
LogP1.43
Rot. Bonds4

About 3-[4-[[2-chloro-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine

3-[4-[[2-chloro-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 13267643) has the molecular formula C15H22ClN7 and a molecular weight of 335.84 g/mol. Its IUPAC name is 3-[4-[[2-chloro-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[[2-chloro-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID13267643
Molecular FormulaC15H22ClN7
Molecular Weight335.84 g/mol
Exact Mass335.16
IUPAC Name3-[4-[[2-chloro-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCN(C)c1ccc(CN2CCN(c3n[nH]c(N)n3)CC2)c(Cl)c1
InChIInChI=1S/C15H22ClN7/c1-21(2)12-4-3-11(13(16)9-12)10-22-5-7-23(8-6-22)15-18-14(17)19-20-15/h3-4,9H,5-8,10H2,1-2H3,(H3,17,18,19,20)
InChIKeyICDXFDXCPXRTDO-UHFFFAOYSA-N
XLogP1.43
TPSA77.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3-chlorophenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine
CID 1474429
5-[4-(4-chlorophenyl)piperazino]-1H-1,2,4-triazol-3-amine
CID 1485882
US10208020, Example 57
CID 126641930
N-(4-chlorobenzyl)-N-{4-[(1H-1,2,4-triazol-5-ylamino)methyl]phenyl}amine
CID 851517
3-N-[3-chloro-4-(4-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632475
3-N-[3-chloro-4-(3-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632478
N'-(3-chloro-4-methylphenyl)-N,N-diethyl-6-hydrazino-1,3,5-triazine-2,4-diamine
CID 803062
3-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
CID 13267638
3-{4-[(4-Aminophenyl)methyl]piperazin-1-yl}-1H-1,2,4-triazol-5-amine
CID 13267644
3-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
CID 14450380
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
CID 14450384
N5-benzyl-N3-(3,5-dichlorophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 78318959

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-chloro-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[[2-chloro-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (CID 13267643) is 3-[4-[[2-chloro-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[[2-chloro-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[[2-chloro-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is CN(C)c1ccc(CN2CCN(c3n[nH]c(N)n3)CC2)c(Cl)c1.
What is the InChIKey of 3-[4-[[2-chloro-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is ICDXFDXCPXRTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN7/c1-21(2)12-4-3-11(13(16)9-12)10-22-5-7-23(8-6-22)15-18-14(17)19-20-15/h3-4,9H,5-8,10H2,1-2H3,(H3,17,18,19,20).
What are the key properties of 3-[4-[[2-chloro-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[[2-chloro-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 335.84 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-chloro-4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 13267643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).