2-[2-chloro-6-ethoxy-4-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]phenoxy]acetamide

C20H22ClN5O4S — CID 4726576

IUPAC2-[2-chloro-6-ethoxy-4-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]phenoxy]acetamide
SMILESCCOc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C20H22ClN5O4S/c1-3-29-16-9-12(8-14(21)18(16)30-11-17(22)27)10-23-26-19(24-25-20(26)31)13-6-4-5-7-15(13)28-2/h4-9,23H,3,10-11H2,1-2H3,(H2,22,27)(H,25,31)
InChIKeySWVMKTFROWYMNT-UHFFFAOYSA-N
MW463.95 g/mol
LogP3.28
Rot. Bonds10

About 2-[2-chloro-6-ethoxy-4-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]phenoxy]acetamide

2-[2-chloro-6-ethoxy-4-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]phenoxy]acetamide (PubChem CID 4726576) has the molecular formula C20H22ClN5O4S and a molecular weight of 463.95 g/mol. Its IUPAC name is 2-[2-chloro-6-ethoxy-4-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-chloro-6-ethoxy-4-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]phenoxy]acetamide
PubChem CID4726576
Molecular FormulaC20H22ClN5O4S
Molecular Weight463.95 g/mol
Exact Mass463.11
IUPAC Name2-[2-chloro-6-ethoxy-4-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]phenoxy]acetamide
SMILESCCOc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C20H22ClN5O4S/c1-3-29-16-9-12(8-14(21)18(16)30-11-17(22)27)10-23-26-19(24-25-20(26)31)13-6-4-5-7-15(13)28-2/h4-9,23H,3,10-11H2,1-2H3,(H2,22,27)(H,25,31)
InChIKeySWVMKTFROWYMNT-UHFFFAOYSA-N
XLogP3.28
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.95
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-6-ethoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide
CID 4726575
4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4726585
4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4727804
4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726652
2-[2-bromo-6-methoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]acetamide
CID 4726546
4-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 66542413
4-[(2-chlorophenyl)methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4726790
4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 4726231
2-[2-chloro-6-ethoxy-4-[[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539379
4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 66541527
4-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 66540948
4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4726555

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-ethoxy-4-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[2-chloro-6-ethoxy-4-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]phenoxy]acetamide (CID 4726576) is 2-[2-chloro-6-ethoxy-4-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[2-chloro-6-ethoxy-4-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[2-chloro-6-ethoxy-4-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]phenoxy]acetamide is CCOc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)cc(Cl)c1OCC(N)=O.
What is the InChIKey of 2-[2-chloro-6-ethoxy-4-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]phenoxy]acetamide?
The InChIKey is SWVMKTFROWYMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O4S/c1-3-29-16-9-12(8-14(21)18(16)30-11-17(22)27)10-23-26-19(24-25-20(26)31)13-6-4-5-7-15(13)28-2/h4-9,23H,3,10-11H2,1-2H3,(H2,22,27)(H,25,31).
What are the key properties of 2-[2-chloro-6-ethoxy-4-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]phenoxy]acetamide?
2-[2-chloro-6-ethoxy-4-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]phenoxy]acetamide has a molecular weight of 463.95 g/mol, XLogP of 3.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-ethoxy-4-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 4726576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).