3-(4-iodophenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole

C10H10IN3S — CID 25270498

IUPAC3-(4-iodophenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(-c2ccc(I)cc2)n1C
InChIInChI=1S/C10H10IN3S/c1-14-9(12-13-10(14)15-2)7-3-5-8(11)6-4-7/h3-6H,1-2H3
InChIKeyPTEKFTYUDYUPQQ-UHFFFAOYSA-N
MW331.18 g/mol
LogP2.81
Rot. Bonds2

About 3-(4-iodophenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole

3-(4-iodophenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole (PubChem CID 25270498) has the molecular formula C10H10IN3S and a molecular weight of 331.18 g/mol. Its IUPAC name is 3-(4-iodophenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-iodophenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
PubChem CID25270498
Molecular FormulaC10H10IN3S
Molecular Weight331.18 g/mol
Exact Mass330.96
IUPAC Name3-(4-iodophenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(-c2ccc(I)cc2)n1C
InChIInChI=1S/C10H10IN3S/c1-14-9(12-13-10(14)15-2)7-3-5-8(11)6-4-7/h3-6H,1-2H3
InChIKeyPTEKFTYUDYUPQQ-UHFFFAOYSA-N
XLogP2.81
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)imidazo[1,2-a]pyridine
CID 141435584
4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-(4-methylphenyl)quinoline
CID 4786636
3-(5-bromothiophen-2-yl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
CID 2819882
3-(4-chlorophenyl)-4-methyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7210417
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864878
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 864882
N,N-diethyl-4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)aniline
CID 4798109
4-methyl-3-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 7895696
N,4-dimethyl-5-(4-methylsulfanylphenyl)-1,2,4-triazol-3-amine
CID 112596529
4-[5-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylaniline
CID 39417695
3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-amine
CID 869419
(2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 864384

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodophenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-(4-iodophenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole (CID 25270498) is 3-(4-iodophenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-iodophenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(4-iodophenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole is CSc1nnc(-c2ccc(I)cc2)n1C.
What is the InChIKey of 3-(4-iodophenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is PTEKFTYUDYUPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10IN3S/c1-14-9(12-13-10(14)15-2)7-3-5-8(11)6-4-7/h3-6H,1-2H3.
What are the key properties of 3-(4-iodophenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole?
3-(4-iodophenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 331.18 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodophenyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 25270498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).