4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole

C11H8N4S2 — CID 18708680

IUPAC4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole
SMILESc1ccc(-c2csc(Sc3ncn[nH]3)n2)cc1
InChIInChI=1S/C11H8N4S2/c1-2-4-8(5-3-1)9-6-16-11(14-9)17-10-12-7-13-15-10/h1-7H,(H,12,13,15)
InChIKeyRTDKVRNVSGNCEI-UHFFFAOYSA-N
MW260.35 g/mol
LogP3.08
Rot. Bonds3

About 4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole

4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole (PubChem CID 18708680) has the molecular formula C11H8N4S2 and a molecular weight of 260.35 g/mol. Its IUPAC name is 4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole.

Molecular Properties

Compound Name4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole
PubChem CID18708680
Molecular FormulaC11H8N4S2
Molecular Weight260.35 g/mol
Exact Mass260.02
IUPAC Name4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole
SMILESc1ccc(-c2csc(Sc3ncn[nH]3)n2)cc1
InChIInChI=1S/C11H8N4S2/c1-2-4-8(5-3-1)9-6-16-11(14-9)17-10-12-7-13-15-10/h1-7H,(H,12,13,15)
InChIKeyRTDKVRNVSGNCEI-UHFFFAOYSA-N
XLogP3.08
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-phenyl-1,3-thiazole
CID 18708868
(2S)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7784999
N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)methanamine
CID 62900544
4-phenyl-2-(pyridin-2-ylmethylsulfanyl)-1,3-thiazole
CID 71899247
N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64519546
4-(3-chlorophenyl)-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
CID 55152978
2-[(5-nitro-2-pyridinyl)sulfanyl]-4-phenyl-1,3-thiazole
CID 31246665
1-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-amine;hydrochloride
CID 21478143
(2R)-1-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propan-2-amine;hydrochloride
CID 67771453
N,N-diethyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3401404
2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol
CID 57199614
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazole
CID 16566864

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole?
The IUPAC name of 4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole (CID 18708680) is 4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole.
What is the SMILES notation for 4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole?
The canonical SMILES for 4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole is c1ccc(-c2csc(Sc3ncn[nH]3)n2)cc1.
What is the InChIKey of 4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole?
The InChIKey is RTDKVRNVSGNCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4S2/c1-2-4-8(5-3-1)9-6-16-11(14-9)17-10-12-7-13-15-10/h1-7H,(H,12,13,15).
What are the key properties of 4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole?
4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole has a molecular weight of 260.35 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole is sourced from PubChem (CID 18708680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).