tert-butyl N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]carbamate

C18H25N5O3S — CID 2823519

IUPACtert-butyl N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]carbamate
SMILESCn1c(CNC(=O)OC(C)(C)C)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C18H25N5O3S/c1-18(2,3)26-17(25)20-11-14-21-22-16(23(14)4)27-12-15(24)19-10-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3,(H,19,24)(H,20,25)
InChIKeyFAGNQUFBCKRFKS-UHFFFAOYSA-N
MW391.50 g/mol
LogP2.25
Rot. Bonds7

About tert-butyl N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]carbamate

tert-butyl N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]carbamate (PubChem CID 2823519) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is tert-butyl N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]carbamate
PubChem CID2823519
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Nametert-butyl N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]carbamate
SMILESCn1c(CNC(=O)OC(C)(C)C)nnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C18H25N5O3S/c1-18(2,3)26-17(25)20-11-14-21-22-16(23(14)4)27-12-15(24)19-10-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3,(H,19,24)(H,20,25)
InChIKeyFAGNQUFBCKRFKS-UHFFFAOYSA-N
XLogP2.25
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126065403
N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4269475
tert-butyl N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]carbamate
CID 2823520
N-benzyl-2-[[5-[(R)-hydroxy(phenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 992673
N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 2937644
methyl 4-[[4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 2823525
N-benzyl-2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2150613
tert-butyl N-[[4-methyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]carbamate
CID 2823522
4-methyl-N-[[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126353574
N-benzyl-2-[[5-[1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19638946
N-[[4-methyl-5-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126177063
N-benzyl-2-[(5-benzyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1316230

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]carbamate (CID 2823519) is tert-butyl N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]carbamate is Cn1c(CNC(=O)OC(C)(C)C)nnc1SCC(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]carbamate?
The InChIKey is FAGNQUFBCKRFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-18(2,3)26-17(25)20-11-14-21-22-16(23(14)4)27-12-15(24)19-10-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3,(H,19,24)(H,20,25).
What are the key properties of tert-butyl N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]carbamate?
tert-butyl N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]carbamate has a molecular weight of 391.50 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]carbamate is sourced from PubChem (CID 2823519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).