N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H21ClN6O2S — CID 78828271

IUPACN-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCCn1cnnc1SCC(=O)Nc1ccnn1Cc1ccccc1Cl
InChIInChI=1S/C18H21ClN6O2S/c1-27-10-4-9-24-13-20-23-18(24)28-12-17(26)22-16-7-8-21-25(16)11-14-5-2-3-6-15(14)19/h2-3,5-8,13H,4,9-12H2,1H3,(H,22,26)
InChIKeySRENWDCMMHDUEB-UHFFFAOYSA-N
MW420.93 g/mol
LogP2.94
Rot. Bonds10

About N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 78828271) has the molecular formula C18H21ClN6O2S and a molecular weight of 420.93 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID78828271
Molecular FormulaC18H21ClN6O2S
Molecular Weight420.93 g/mol
Exact Mass420.11
IUPAC NameN-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCCn1cnnc1SCC(=O)Nc1ccnn1Cc1ccccc1Cl
InChIInChI=1S/C18H21ClN6O2S/c1-27-10-4-9-24-13-20-23-18(24)28-12-17(26)22-16-7-8-21-25(16)11-14-5-2-3-6-15(14)19/h2-3,5-8,13H,4,9-12H2,1H3,(H,22,26)
InChIKeySRENWDCMMHDUEB-UHFFFAOYSA-N
XLogP2.94
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.93
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
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2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 2649911
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2-methoxyphenoxy)acetamide
CID 18193327
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[(3-chloro-2-pyridinyl)sulfanyl]acetamide
CID 55496936
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-methylphenyl)sulfanylacetamide
CID 52772463
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dimethoxyphenyl)propanamide
CID 16560066
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 31976483
N-(2-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 78865907
N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43048446
N-(3,5-difluorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51287068
1-(4-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 78828271) is N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCCn1cnnc1SCC(=O)Nc1ccnn1Cc1ccccc1Cl.
What is the InChIKey of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SRENWDCMMHDUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O2S/c1-27-10-4-9-24-13-20-23-18(24)28-12-17(26)22-16-7-8-21-25(16)11-14-5-2-3-6-15(14)19/h2-3,5-8,13H,4,9-12H2,1H3,(H,22,26).
What are the key properties of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 420.93 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 78828271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).