2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-methylamino]-N-cyclopropylacetamide

C16H20ClN5O2S — CID 9286161

IUPAC2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-methylamino]-N-cyclopropylacetamide
SMILESCOc1ccc(Cl)cc1-c1nc(=S)n(CN(C)CC(=O)NC2CC2)[nH]1
InChIInChI=1S/C16H20ClN5O2S/c1-21(8-14(23)18-11-4-5-11)9-22-16(25)19-15(20-22)12-7-10(17)3-6-13(12)24-2/h3,6-7,11H,4-5,8-9H2,1-2H3,(H,18,23)(H,19,20,25)
InChIKeyKZUZWJOBBDGNQY-UHFFFAOYSA-N
MW381.89 g/mol
LogP2.44
Rot. Bonds7

About 2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-methylamino]-N-cyclopropylacetamide

2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-methylamino]-N-cyclopropylacetamide (PubChem CID 9286161) has the molecular formula C16H20ClN5O2S and a molecular weight of 381.89 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-methylamino]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-methylamino]-N-cyclopropylacetamide
PubChem CID9286161
Molecular FormulaC16H20ClN5O2S
Molecular Weight381.89 g/mol
Exact Mass381.10
IUPAC Name2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-methylamino]-N-cyclopropylacetamide
SMILESCOc1ccc(Cl)cc1-c1nc(=S)n(CN(C)CC(=O)NC2CC2)[nH]1
InChIInChI=1S/C16H20ClN5O2S/c1-21(8-14(23)18-11-4-5-11)9-22-16(25)19-15(20-22)12-7-10(17)3-6-13(12)24-2/h3,6-7,11H,4-5,8-9H2,1-2H3,(H,18,23)(H,19,20,25)
InChIKeyKZUZWJOBBDGNQY-UHFFFAOYSA-N
XLogP2.44
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 52.44
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-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-ethylamino]-N-(4-methoxyphenyl)acetamide
CID 17483371
[4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 26012253
methyl (2S)-4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate
CID 9233494
2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-N-cyclopropylacetamide
CID 8911502
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(1-ethylpiperidin-4-yl)acetamide
CID 8794053
N-cyclopropyl-2-[[2-(2,4-dichlorophenyl)-2-oxoethyl]-methylamino]acetamide
CID 60681736
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2472791
N-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-3-methylbutanamide
CID 108549536
(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 7982286
N-(5-chloro-2-methoxyphenyl)-2-[[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-methylamino]acetamide
CID 8001433
2-(4-chloro-2-methoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 69039877
N-cyclopropyl-2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]acetamide
CID 31374778

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-methylamino]-N-cyclopropylacetamide?
The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-methylamino]-N-cyclopropylacetamide (CID 9286161) is 2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-methylamino]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-methylamino]-N-cyclopropylacetamide?
The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-methylamino]-N-cyclopropylacetamide is COc1ccc(Cl)cc1-c1nc(=S)n(CN(C)CC(=O)NC2CC2)[nH]1.
What is the InChIKey of 2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-methylamino]-N-cyclopropylacetamide?
The InChIKey is KZUZWJOBBDGNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O2S/c1-21(8-14(23)18-11-4-5-11)9-22-16(25)19-15(20-22)12-7-10(17)3-6-13(12)24-2/h3,6-7,11H,4-5,8-9H2,1-2H3,(H,18,23)(H,19,20,25).
What are the key properties of 2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-methylamino]-N-cyclopropylacetamide?
2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-methylamino]-N-cyclopropylacetamide has a molecular weight of 381.89 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-methylamino]-N-cyclopropylacetamide is sourced from PubChem (CID 9286161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).