N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide

C14H18N4O2S — CID 4174169

IUPACN-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
SMILESCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SC
InChIInChI=1S/C14H18N4O2S/c1-4-18-12(16-17-14(18)21-3)9-15-13(19)10-5-7-11(20-2)8-6-10/h5-8H,4,9H2,1-3H3,(H,15,19)
InChIKeyCXKJBOJAFXDHTJ-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.96
Rot. Bonds6

About N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide

N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide (PubChem CID 4174169) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
PubChem CID4174169
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC NameN-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
SMILESCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SC
InChIInChI=1S/C14H18N4O2S/c1-4-18-12(16-17-14(18)21-3)9-15-13(19)10-5-7-11(20-2)8-6-10/h5-8H,4,9H2,1-3H3,(H,15,19)
InChIKeyCXKJBOJAFXDHTJ-UHFFFAOYSA-N
XLogP1.96
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide?
The IUPAC name of N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide (CID 4174169) is N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide?
The canonical SMILES for N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide is CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SC.
What is the InChIKey of N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide?
The InChIKey is CXKJBOJAFXDHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-4-18-12(16-17-14(18)21-3)9-15-13(19)10-5-7-11(20-2)8-6-10/h5-8H,4,9H2,1-3H3,(H,15,19).
What are the key properties of N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide?
N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide has a molecular weight of 306.39 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide is sourced from PubChem (CID 4174169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).