N-[(2-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H22ClN5O2S — CID 4580812

IUPACN-[(2-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)NCc2ccccc2Cl)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C22H22ClN5O2S/c1-30-11-10-28-21(17-13-24-19-9-5-3-7-16(17)19)26-27-22(28)31-14-20(29)25-12-15-6-2-4-8-18(15)23/h2-9,13,24H,10-12,14H2,1H3,(H,25,29)
InChIKeyQJYZQZOPOZEHBC-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.13
Rot. Bonds9

About N-[(2-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(2-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4580812) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4580812
Molecular FormulaC22H22ClN5O2S
Molecular Weight455.97 g/mol
Exact Mass455.12
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)NCc2ccccc2Cl)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C22H22ClN5O2S/c1-30-11-10-28-21(17-13-24-19-9-5-3-7-16(17)19)26-27-22(28)31-14-20(29)25-12-15-6-2-4-8-18(15)23/h2-9,13,24H,10-12,14H2,1H3,(H,25,29)
InChIKeyQJYZQZOPOZEHBC-UHFFFAOYSA-N
XLogP4.13
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3529310
2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 4063940
N-[(2-chlorophenyl)methyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7455992
N-[(2-chlorophenyl)methyl]-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2519954
N-[(2-chlorophenyl)methyl]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7690563
2-[[5-(2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391863
N-[(2-chlorophenyl)methyl]-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7363071
N-[(4-chlorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135903928
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 2530432
N-benzyl-2-[[4-(furan-2-ylmethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135903927
2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 137290150
N-[(2-chlorophenyl)methyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2618713

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4580812) is N-[(2-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCn1c(SCC(=O)NCc2ccccc2Cl)nnc1-c1c[nH]c2ccccc12.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QJYZQZOPOZEHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c1-30-11-10-28-21(17-13-24-19-9-5-3-7-16(17)19)26-27-22(28)31-14-20(29)25-12-15-6-2-4-8-18(15)23/h2-9,13,24H,10-12,14H2,1H3,(H,25,29).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 455.97 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4580812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).