tert-butyl N-[[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]carbamate

C15H20N4O3S — CID 1448423

IUPACtert-butyl N-[[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]carbamate
SMILESCOc1cccc(-n2c(CNC(=O)OC(C)(C)C)n[nH]c2=S)c1
InChIInChI=1S/C15H20N4O3S/c1-15(2,3)22-14(20)16-9-12-17-18-13(23)19(12)10-6-5-7-11(8-10)21-4/h5-8H,9H2,1-4H3,(H,16,20)(H,18,23)
InChIKeyVCXIEIVDPOQXSN-UHFFFAOYSA-N
MW336.42 g/mol
LogP2.96
Rot. Bonds4

About tert-butyl N-[[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]carbamate

tert-butyl N-[[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]carbamate (PubChem CID 1448423) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is tert-butyl N-[[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]carbamate
PubChem CID1448423
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Nametert-butyl N-[[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]carbamate
SMILESCOc1cccc(-n2c(CNC(=O)OC(C)(C)C)n[nH]c2=S)c1
InChIInChI=1S/C15H20N4O3S/c1-15(2,3)22-14(20)16-9-12-17-18-13(23)19(12)10-6-5-7-11(8-10)21-4/h5-8H,9H2,1-4H3,(H,16,20)(H,18,23)
InChIKeyVCXIEIVDPOQXSN-UHFFFAOYSA-N
XLogP2.96
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-N-[[5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]methyl]acetamide
CID 5055531
N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 3661891
tert-butyl N-[[4-(4-chloro-3-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]carbamate
CID 163600109
4-(3-methoxyphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 26435609
tert-butyl N-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methyl]carbamate
CID 52903782
3,4-dimethyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 4155702
tert-butyl N-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]carbamate
CID 68817763
tert-butyl N-[[4-(3-fluorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]methyl]carbamate
CID 169041652
tert-butyl N-[2-amino-2-(3-methoxyphenyl)ethyl]carbamate;hydrochloride
CID 86767626
tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate
CID 103821967
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 56543719

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]carbamate (CID 1448423) is tert-butyl N-[[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]carbamate is COc1cccc(-n2c(CNC(=O)OC(C)(C)C)n[nH]c2=S)c1.
What is the InChIKey of tert-butyl N-[[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]carbamate?
The InChIKey is VCXIEIVDPOQXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-15(2,3)22-14(20)16-9-12-17-18-13(23)19(12)10-6-5-7-11(8-10)21-4/h5-8H,9H2,1-4H3,(H,16,20)(H,18,23).
What are the key properties of tert-butyl N-[[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]carbamate?
tert-butyl N-[[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]carbamate has a molecular weight of 336.42 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]carbamate is sourced from PubChem (CID 1448423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).