5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-1H-1,2,4-triazole

C14H13N3S — CID 685246

IUPAC5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCc1ccc2ccccc2c1CSc1ncn[nH]1
InChIInChI=1S/C14H13N3S/c1-10-6-7-11-4-2-3-5-12(11)13(10)8-18-14-15-9-16-17-14/h2-7,9H,8H2,1H3,(H,15,16,17)
InChIKeyMXCSSVPTZSJCQZ-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.56
Rot. Bonds3

About 5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-1H-1,2,4-triazole

5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 685246) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID685246
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCc1ccc2ccccc2c1CSc1ncn[nH]1
InChIInChI=1S/C14H13N3S/c1-10-6-7-11-4-2-3-5-12(11)13(10)8-18-14-15-9-16-17-14/h2-7,9H,8H2,1H3,(H,15,16,17)
InChIKeyMXCSSVPTZSJCQZ-UHFFFAOYSA-N
XLogP3.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-1H-1,2,4-triazole (CID 685246) is 5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-1H-1,2,4-triazole is Cc1ccc2ccccc2c1CSc1ncn[nH]1.
What is the InChIKey of 5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is MXCSSVPTZSJCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-10-6-7-11-4-2-3-5-12(11)13(10)8-18-14-15-9-16-17-14/h2-7,9H,8H2,1H3,(H,15,16,17).
What are the key properties of 5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-1H-1,2,4-triazole?
5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 255.35 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 685246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).