N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine

C25H23ClN8S — CID 125114203

IUPACN-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
SMILESClc1cccc(Cn2nc(CNCCSc3nnnn3-c3ccccc3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C25H23ClN8S/c26-21-11-7-8-19(16-21)18-33-29-23(24(30-33)20-9-3-1-4-10-20)17-27-14-15-35-25-28-31-32-34(25)22-12-5-2-6-13-22/h1-13,16,27H,14-15,17-18H2
InChIKeyAADGQCSJYLLGGU-UHFFFAOYSA-N
MW503.04 g/mol
LogP4.50
Rot. Bonds10

About N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine

N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine (PubChem CID 125114203) has the molecular formula C25H23ClN8S and a molecular weight of 503.04 g/mol. Its IUPAC name is N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
PubChem CID125114203
Molecular FormulaC25H23ClN8S
Molecular Weight503.04 g/mol
Exact Mass502.15
IUPAC NameN-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
SMILESClc1cccc(Cn2nc(CNCCSc3nnnn3-c3ccccc3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C25H23ClN8S/c26-21-11-7-8-19(16-21)18-33-29-23(24(30-33)20-9-3-1-4-10-20)17-27-14-15-35-25-28-31-32-34(25)22-12-5-2-6-13-22/h1-13,16,27H,14-15,17-18H2
InChIKeyAADGQCSJYLLGGU-UHFFFAOYSA-N
XLogP4.50
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.04
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 125115087
N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine
CID 124895280
N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
CID 124826431
5-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]pentan-1-ol
CID 124787682
3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine
CID 124822323
N-[(3,4-dichlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725371
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17158638
N-[(4-chlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17123296
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333224
N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 17158619
N-[(5-phenylfuran-2-yl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17060084
N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66531992

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine (CID 125114203) is N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine is Clc1cccc(Cn2nc(CNCCSc3nnnn3-c3ccccc3)c(-c3ccccc3)n2)c1.
What is the InChIKey of N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is AADGQCSJYLLGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN8S/c26-21-11-7-8-19(16-21)18-33-29-23(24(30-33)20-9-3-1-4-10-20)17-27-14-15-35-25-28-31-32-34(25)22-12-5-2-6-13-22/h1-13,16,27H,14-15,17-18H2.
What are the key properties of N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 503.04 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 125114203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).