7-[4-(benzylamino)-1-phenylbutyl]sulfanyl-2H-triazolo[4,5-b]pyridin-5-amine

C22H24N6S — CID 118949066

IUPAC7-[4-(benzylamino)-1-phenylbutyl]sulfanyl-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(SC(CCCNCc2ccccc2)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C22H24N6S/c23-20-14-19(21-22(25-20)27-28-26-21)29-18(17-10-5-2-6-11-17)12-7-13-24-15-16-8-3-1-4-9-16/h1-6,8-11,14,18,24H,7,12-13,15H2,(H3,23,25,26,27,28)
InChIKeyCLEFATFLOFZKLF-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.34
Rot. Bonds9

About 7-[4-(benzylamino)-1-phenylbutyl]sulfanyl-2H-triazolo[4,5-b]pyridin-5-amine

7-[4-(benzylamino)-1-phenylbutyl]sulfanyl-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 118949066) has the molecular formula C22H24N6S and a molecular weight of 404.54 g/mol. Its IUPAC name is 7-[4-(benzylamino)-1-phenylbutyl]sulfanyl-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[4-(benzylamino)-1-phenylbutyl]sulfanyl-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID118949066
Molecular FormulaC22H24N6S
Molecular Weight404.54 g/mol
Exact Mass404.18
IUPAC Name7-[4-(benzylamino)-1-phenylbutyl]sulfanyl-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(SC(CCCNCc2ccccc2)c2ccccc2)c2n[nH]nc2n1
InChIInChI=1S/C22H24N6S/c23-20-14-19(21-22(25-20)27-28-26-21)29-18(17-10-5-2-6-11-17)12-7-13-24-15-16-8-3-1-4-9-16/h1-6,8-11,14,18,24H,7,12-13,15H2,(H3,23,25,26,27,28)
InChIKeyCLEFATFLOFZKLF-UHFFFAOYSA-N
XLogP4.34
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Mpo-IN-4
CID 126650041
7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 130450939
7-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 154702628
3-(benzenesulfonyl)-N-propan-2-yltriazolo[1,5-a]quinazolin-5-amine
CID 2136382
3-(benzenesulfonyl)-N-benzyltriazolo[1,5-a]quinazolin-5-amine
CID 20878431
3-(Benzenesulfonyl)-N-(butan-2-YL)-[1,2,3]triazolo[1,5-A]quinazolin-5-amine
CID 20878443
N-(4-fluorobenzyl)-3-(phenylsulfonyl)thieno[2,3-e][1,2,3]triazolo[1,5-a]pyrimidin-5-amine
CID 16019574
N-(1-phenylethyl)-3-tosylthieno[2,3-e][1,2,3]triazolo[1,5-a]pyrimidin-5-amine
CID 16019609
2-Ethyl-5,7-dimethyl-3-{4-[2-(2H-tetrazol-5-yl)-thiophen-3-yl]-benzyl}-3H-imidazo[4,5-b]pyridine
CID 19802473
3-phenyl-N-(2-phenylethyl)triazolo[4,5-b]pyridin-5-amine
CID 57396964
4-[2-[(3-Phenyltriazolo[4,5-b]pyridin-5-yl)amino]ethyl]benzenesulfonamide
CID 57403842
7-[(2,6-dichlorophenyl)methylsulfanyl]-2H-triazolo[4,5-b]pyridin-5-amine
CID 118948999

Frequently Asked Questions

What is the IUPAC name of 7-[4-(benzylamino)-1-phenylbutyl]sulfanyl-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[4-(benzylamino)-1-phenylbutyl]sulfanyl-2H-triazolo[4,5-b]pyridin-5-amine (CID 118949066) is 7-[4-(benzylamino)-1-phenylbutyl]sulfanyl-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[4-(benzylamino)-1-phenylbutyl]sulfanyl-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[4-(benzylamino)-1-phenylbutyl]sulfanyl-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc(SC(CCCNCc2ccccc2)c2ccccc2)c2n[nH]nc2n1.
What is the InChIKey of 7-[4-(benzylamino)-1-phenylbutyl]sulfanyl-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is CLEFATFLOFZKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6S/c23-20-14-19(21-22(25-20)27-28-26-21)29-18(17-10-5-2-6-11-17)12-7-13-24-15-16-8-3-1-4-9-16/h1-6,8-11,14,18,24H,7,12-13,15H2,(H3,23,25,26,27,28).
What are the key properties of 7-[4-(benzylamino)-1-phenylbutyl]sulfanyl-2H-triazolo[4,5-b]pyridin-5-amine?
7-[4-(benzylamino)-1-phenylbutyl]sulfanyl-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 404.54 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(benzylamino)-1-phenylbutyl]sulfanyl-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 118949066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).