N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H25N9OS — CID 646965

IUPACN-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C22H25N9OS/c1-4-30-19(14-31-27-21(25-28-31)16-8-6-5-7-9-16)24-26-22(30)33-15-20(32)23-17-10-12-18(13-11-17)29(2)3/h5-13H,4,14-15H2,1-3H3,(H,23,32)
InChIKeyLDQHIZGQDNSSNW-UHFFFAOYSA-N
MW463.57 g/mol
LogP2.80
Rot. Bonds9

About N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 646965) has the molecular formula C22H25N9OS and a molecular weight of 463.57 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID646965
Molecular FormulaC22H25N9OS
Molecular Weight463.57 g/mol
Exact Mass463.19
IUPAC NameN-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C22H25N9OS/c1-4-30-19(14-31-27-21(25-28-31)16-8-6-5-7-9-16)24-26-22(30)33-15-20(32)23-17-10-12-18(13-11-17)29(2)3/h5-13H,4,14-15H2,1-3H3,(H,23,32)
InChIKeyLDQHIZGQDNSSNW-UHFFFAOYSA-N
XLogP2.80
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 646965) is N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LDQHIZGQDNSSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9OS/c1-4-30-19(14-31-27-21(25-28-31)16-8-6-5-7-9-16)24-26-22(30)33-15-20(32)23-17-10-12-18(13-11-17)29(2)3/h5-13H,4,14-15H2,1-3H3,(H,23,32).
What are the key properties of N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 463.57 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 646965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).