N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide

C19H20ClN5O3S2 — CID 3880126

IUPACN'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide
SMILESCOCCCn1c(SCC(=O)NNC(=O)c2cccs2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN5O3S2/c1-28-10-3-9-25-17(13-5-7-14(20)8-6-13)22-24-19(25)30-12-16(26)21-23-18(27)15-4-2-11-29-15/h2,4-8,11H,3,9-10,12H2,1H3,(H,21,26)(H,23,27)
InChIKeyTWAVVRKJLOEJMK-UHFFFAOYSA-N
MW465.99 g/mol
LogP3.25
Rot. Bonds9

About N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide

N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide (PubChem CID 3880126) has the molecular formula C19H20ClN5O3S2 and a molecular weight of 465.99 g/mol. Its IUPAC name is N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide
PubChem CID3880126
Molecular FormulaC19H20ClN5O3S2
Molecular Weight465.99 g/mol
Exact Mass465.07
IUPAC NameN'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide
SMILESCOCCCn1c(SCC(=O)NNC(=O)c2cccs2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN5O3S2/c1-28-10-3-9-25-17(13-5-7-14(20)8-6-13)22-24-19(25)30-12-16(26)21-23-18(27)15-4-2-11-29-15/h2,4-8,11H,3,9-10,12H2,1H3,(H,21,26)(H,23,27)
InChIKeyTWAVVRKJLOEJMK-UHFFFAOYSA-N
XLogP3.25
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide
CID 3498590
4-bromo-N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 16502336
2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2527165
1-(4-bromophenyl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 5164487
N-[4-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methanesulfonamide
CID 43023067
2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2193534
4-chloro-N'-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 4261050
N-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16659232
2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 42551163
N'-[2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide
CID 5300385
2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 35640704
N-(3-chloro-4-methylphenyl)-2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3170470

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide?
The IUPAC name of N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide (CID 3880126) is N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide is COCCCn1c(SCC(=O)NNC(=O)c2cccs2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide?
The InChIKey is TWAVVRKJLOEJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3S2/c1-28-10-3-9-25-17(13-5-7-14(20)8-6-13)22-24-19(25)30-12-16(26)21-23-18(27)15-4-2-11-29-15/h2,4-8,11H,3,9-10,12H2,1H3,(H,21,26)(H,23,27).
What are the key properties of N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide?
N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide has a molecular weight of 465.99 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 3880126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).