N-(2-phenylphenyl)sulfanyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine

C27H31N5S — CID 130240790

IUPACN-(2-phenylphenyl)sulfanyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine
SMILESc1ccc(-c2ccccc2SNCCCCCCCCn2cc(-c3cccnc3)nn2)cc1
InChIInChI=1S/C27H31N5S/c1(2-4-11-20-32-22-26(30-31-32)24-15-12-18-28-21-24)3-10-19-29-33-27-17-9-8-16-25(27)23-13-6-5-7-14-23/h5-9,12-18,21-22,29H,1-4,10-11,19-20H2
InChIKeyWBTGXZQBUQZACG-UHFFFAOYSA-N
MW457.65 g/mol
LogP6.64
Rot. Bonds13

About N-(2-phenylphenyl)sulfanyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine

N-(2-phenylphenyl)sulfanyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine (PubChem CID 130240790) has the molecular formula C27H31N5S and a molecular weight of 457.65 g/mol. Its IUPAC name is N-(2-phenylphenyl)sulfanyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine.

Molecular Properties

Compound NameN-(2-phenylphenyl)sulfanyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine
PubChem CID130240790
Molecular FormulaC27H31N5S
Molecular Weight457.65 g/mol
Exact Mass457.23
IUPAC NameN-(2-phenylphenyl)sulfanyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine
SMILESc1ccc(-c2ccccc2SNCCCCCCCCn2cc(-c3cccnc3)nn2)cc1
InChIInChI=1S/C27H31N5S/c1(2-4-11-20-32-22-26(30-31-32)24-15-12-18-28-21-24)3-10-19-29-33-27-17-9-8-16-25(27)23-13-6-5-7-14-23/h5-9,12-18,21-22,29H,1-4,10-11,19-20H2
InChIKeyWBTGXZQBUQZACG-UHFFFAOYSA-N
XLogP6.64
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.65
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylphenyl)sulfanyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine?
The IUPAC name of N-(2-phenylphenyl)sulfanyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine (CID 130240790) is N-(2-phenylphenyl)sulfanyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine.
What is the SMILES notation for N-(2-phenylphenyl)sulfanyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine?
The canonical SMILES for N-(2-phenylphenyl)sulfanyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine is c1ccc(-c2ccccc2SNCCCCCCCCn2cc(-c3cccnc3)nn2)cc1.
What is the InChIKey of N-(2-phenylphenyl)sulfanyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine?
The InChIKey is WBTGXZQBUQZACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5S/c1(2-4-11-20-32-22-26(30-31-32)24-15-12-18-28-21-24)3-10-19-29-33-27-17-9-8-16-25(27)23-13-6-5-7-14-23/h5-9,12-18,21-22,29H,1-4,10-11,19-20H2.
What are the key properties of N-(2-phenylphenyl)sulfanyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine?
N-(2-phenylphenyl)sulfanyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine has a molecular weight of 457.65 g/mol, XLogP of 6.64, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylphenyl)sulfanyl-8-(4-pyridin-3-yltriazol-1-yl)octan-1-amine is sourced from PubChem (CID 130240790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).