6-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine

C22H18N4S2 — CID 18266812

IUPAC6-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine
SMILESCCn1c(SCc2nc3ccccc3c3ccccc23)nnc1-c1cccs1
InChIInChI=1S/C22H18N4S2/c1-2-26-21(20-12-7-13-27-20)24-25-22(26)28-14-19-17-10-4-3-8-15(17)16-9-5-6-11-18(16)23-19/h3-13H,2,14H2,1H3
InChIKeySXTJZDXKVRZIBE-UHFFFAOYSA-N
MW402.55 g/mol
LogP6.02
Rot. Bonds5

About 6-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine

6-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine (PubChem CID 18266812) has the molecular formula C22H18N4S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is 6-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine.

Molecular Properties

Compound Name6-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine
PubChem CID18266812
Molecular FormulaC22H18N4S2
Molecular Weight402.55 g/mol
Exact Mass402.10
IUPAC Name6-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine
SMILESCCn1c(SCc2nc3ccccc3c3ccccc23)nnc1-c1cccs1
InChIInChI=1S/C22H18N4S2/c1-2-26-21(20-12-7-13-27-20)24-25-22(26)28-14-19-17-10-4-3-8-15(17)16-9-5-6-11-18(16)23-19/h3-13H,2,14H2,1H3
InChIKeySXTJZDXKVRZIBE-UHFFFAOYSA-N
XLogP6.02
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.55
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole
CID 17413663
N-ethyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2586522
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole
CID 7625422
3-(N-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)propanamide
CID 37284481
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 3369409
3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-fluorophenyl)-4-methyl-1,2-oxazole
CID 8750407
N,N-diethyl-4-[4-ethyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline
CID 46806138
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2586519
N-benzyl-N-ethyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55304463
4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-2-ol
CID 111537007
(2-methoxyphenyl) 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 78777322
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide
CID 7181840

Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine?
The IUPAC name of 6-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine (CID 18266812) is 6-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine.
What is the SMILES notation for 6-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine?
The canonical SMILES for 6-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine is CCn1c(SCc2nc3ccccc3c3ccccc23)nnc1-c1cccs1.
What is the InChIKey of 6-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine?
The InChIKey is SXTJZDXKVRZIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4S2/c1-2-26-21(20-12-7-13-27-20)24-25-22(26)28-14-19-17-10-4-3-8-15(17)16-9-5-6-11-18(16)23-19/h3-13H,2,14H2,1H3.
What are the key properties of 6-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine?
6-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine has a molecular weight of 402.55 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine is sourced from PubChem (CID 18266812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).