N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxycyclohexane-1-carboxamide

C19H26N4O2S — CID 6489540

IUPACN-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxycyclohexane-1-carboxamide
SMILESCOC1CCC(C(=O)NCc2nnc(SCc3ccccc3)n2C)CC1
InChIInChI=1S/C19H26N4O2S/c1-23-17(12-20-18(24)15-8-10-16(25-2)11-9-15)21-22-19(23)26-13-14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3,(H,20,24)
InChIKeyDJJVIRBMIKNYQC-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.93
Rot. Bonds7

About N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxycyclohexane-1-carboxamide

N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxycyclohexane-1-carboxamide (PubChem CID 6489540) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxycyclohexane-1-carboxamide
PubChem CID6489540
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC NameN-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxycyclohexane-1-carboxamide
SMILESCOC1CCC(C(=O)NCc2nnc(SCc3ccccc3)n2C)CC1
InChIInChI=1S/C19H26N4O2S/c1-23-17(12-20-18(24)15-8-10-16(25-2)11-9-15)21-22-19(23)26-13-14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3,(H,20,24)
InChIKeyDJJVIRBMIKNYQC-UHFFFAOYSA-N
XLogP2.93
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxycyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]cyclobutanecarboxamide
CID 25365928
N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide
CID 6489485
N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]cyclopropanecarboxamide
CID 4555167
(2S)-N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide
CID 7451478
N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxyaniline
CID 865441
(4R)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 25293273
(4S)-N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 26278371
2-methyl-N-[[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 5199950
N-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-methylpropanamide
CID 58676321
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126350251
N-[[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126177063
methyl 4-[[4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 2823525

Frequently Asked Questions

What is the IUPAC name of N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxycyclohexane-1-carboxamide?
The IUPAC name of N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxycyclohexane-1-carboxamide (CID 6489540) is N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxycyclohexane-1-carboxamide?
The canonical SMILES for N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxycyclohexane-1-carboxamide is COC1CCC(C(=O)NCc2nnc(SCc3ccccc3)n2C)CC1.
What is the InChIKey of N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxycyclohexane-1-carboxamide?
The InChIKey is DJJVIRBMIKNYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-23-17(12-20-18(24)15-8-10-16(25-2)11-9-15)21-22-19(23)26-13-14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3,(H,20,24).
What are the key properties of N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxycyclohexane-1-carboxamide?
N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxycyclohexane-1-carboxamide has a molecular weight of 374.51 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 6489540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).