N,N-dimethyl-5-methylsulfanyl-3-naphthalen-1-yl-1,2,4-triazole-1-carboxamide

C16H16N4OS — CID 44568831

IUPACN,N-dimethyl-5-methylsulfanyl-3-naphthalen-1-yl-1,2,4-triazole-1-carboxamide
SMILESCSc1nc(-c2cccc3ccccc23)nn1C(=O)N(C)C
InChIInChI=1S/C16H16N4OS/c1-19(2)16(21)20-15(22-3)17-14(18-20)13-10-6-8-11-7-4-5-9-12(11)13/h4-10H,1-3H3
InChIKeyRNJMNSLSYTYWRQ-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.35
Rot. Bonds2

About N,N-dimethyl-5-methylsulfanyl-3-naphthalen-1-yl-1,2,4-triazole-1-carboxamide

N,N-dimethyl-5-methylsulfanyl-3-naphthalen-1-yl-1,2,4-triazole-1-carboxamide (PubChem CID 44568831) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is N,N-dimethyl-5-methylsulfanyl-3-naphthalen-1-yl-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-5-methylsulfanyl-3-naphthalen-1-yl-1,2,4-triazole-1-carboxamide
PubChem CID44568831
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC NameN,N-dimethyl-5-methylsulfanyl-3-naphthalen-1-yl-1,2,4-triazole-1-carboxamide
SMILESCSc1nc(-c2cccc3ccccc23)nn1C(=O)N(C)C
InChIInChI=1S/C16H16N4OS/c1-19(2)16(21)20-15(22-3)17-14(18-20)13-10-6-8-11-7-4-5-9-12(11)13/h4-10H,1-3H3
InChIKeyRNJMNSLSYTYWRQ-UHFFFAOYSA-N
XLogP3.35
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-methylsulfanyl-3-naphthalen-1-yl-1,2,4-triazole-1-carboxamide?
The IUPAC name of N,N-dimethyl-5-methylsulfanyl-3-naphthalen-1-yl-1,2,4-triazole-1-carboxamide (CID 44568831) is N,N-dimethyl-5-methylsulfanyl-3-naphthalen-1-yl-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-5-methylsulfanyl-3-naphthalen-1-yl-1,2,4-triazole-1-carboxamide?
The canonical SMILES for N,N-dimethyl-5-methylsulfanyl-3-naphthalen-1-yl-1,2,4-triazole-1-carboxamide is CSc1nc(-c2cccc3ccccc23)nn1C(=O)N(C)C.
What is the InChIKey of N,N-dimethyl-5-methylsulfanyl-3-naphthalen-1-yl-1,2,4-triazole-1-carboxamide?
The InChIKey is RNJMNSLSYTYWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-19(2)16(21)20-15(22-3)17-14(18-20)13-10-6-8-11-7-4-5-9-12(11)13/h4-10H,1-3H3.
What are the key properties of N,N-dimethyl-5-methylsulfanyl-3-naphthalen-1-yl-1,2,4-triazole-1-carboxamide?
N,N-dimethyl-5-methylsulfanyl-3-naphthalen-1-yl-1,2,4-triazole-1-carboxamide has a molecular weight of 312.40 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-methylsulfanyl-3-naphthalen-1-yl-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 44568831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).