N-tert-butyl-2-[2-methoxy-4-[[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide

C16H23N5O3S — CID 1017361

IUPACN-tert-butyl-2-[2-methoxy-4-[[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide
SMILESCOc1cc(CNn2cn[nH]c2=S)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C16H23N5O3S/c1-16(2,3)19-14(22)9-24-12-6-5-11(7-13(12)23-4)8-18-21-10-17-20-15(21)25/h5-7,10,18H,8-9H2,1-4H3,(H,19,22)(H,20,25)
InChIKeyKZTVBTXHVARNFZ-UHFFFAOYSA-N
MW365.46 g/mol
LogP1.99
Rot. Bonds7

About N-tert-butyl-2-[2-methoxy-4-[[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide

N-tert-butyl-2-[2-methoxy-4-[[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide (PubChem CID 1017361) has the molecular formula C16H23N5O3S and a molecular weight of 365.46 g/mol. Its IUPAC name is N-tert-butyl-2-[2-methoxy-4-[[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[2-methoxy-4-[[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide
PubChem CID1017361
Molecular FormulaC16H23N5O3S
Molecular Weight365.46 g/mol
Exact Mass365.15
IUPAC NameN-tert-butyl-2-[2-methoxy-4-[[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide
SMILESCOc1cc(CNn2cn[nH]c2=S)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C16H23N5O3S/c1-16(2,3)19-14(22)9-24-12-6-5-11(7-13(12)23-4)8-18-21-10-17-20-15(21)25/h5-7,10,18H,8-9H2,1-4H3,(H,19,22)(H,20,25)
InChIKeyKZTVBTXHVARNFZ-UHFFFAOYSA-N
XLogP1.99
TPSA93.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-methoxy-4-[[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide?
The IUPAC name of N-tert-butyl-2-[2-methoxy-4-[[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide (CID 1017361) is N-tert-butyl-2-[2-methoxy-4-[[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide.
What is the SMILES notation for N-tert-butyl-2-[2-methoxy-4-[[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide?
The canonical SMILES for N-tert-butyl-2-[2-methoxy-4-[[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide is COc1cc(CNn2cn[nH]c2=S)ccc1OCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[2-methoxy-4-[[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide?
The InChIKey is KZTVBTXHVARNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3S/c1-16(2,3)19-14(22)9-24-12-6-5-11(7-13(12)23-4)8-18-21-10-17-20-15(21)25/h5-7,10,18H,8-9H2,1-4H3,(H,19,22)(H,20,25).
What are the key properties of N-tert-butyl-2-[2-methoxy-4-[[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide?
N-tert-butyl-2-[2-methoxy-4-[[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide has a molecular weight of 365.46 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-methoxy-4-[[(5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 1017361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).