N-[(4-bromophenyl)carbamoyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H20BrN5O2S — CID 16587889

IUPACN-[(4-bromophenyl)carbamoyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(CC2CCCC2)n1)NC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H20BrN5O2S/c18-12-5-7-13(8-6-12)19-16(25)21-15(24)10-26-17-20-14(22-23-17)9-11-3-1-2-4-11/h5-8,11H,1-4,9-10H2,(H,20,22,23)(H2,19,21,24,25)
InChIKeyUWRCRPDXGAFJDO-UHFFFAOYSA-N
MW438.35 g/mol
LogP3.74
Rot. Bonds6

About N-[(4-bromophenyl)carbamoyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(4-bromophenyl)carbamoyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16587889) has the molecular formula C17H20BrN5O2S and a molecular weight of 438.35 g/mol. Its IUPAC name is N-[(4-bromophenyl)carbamoyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)carbamoyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16587889
Molecular FormulaC17H20BrN5O2S
Molecular Weight438.35 g/mol
Exact Mass437.05
IUPAC NameN-[(4-bromophenyl)carbamoyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(CC2CCCC2)n1)NC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H20BrN5O2S/c18-12-5-7-13(8-6-12)19-16(25)21-15(24)10-26-17-20-14(22-23-17)9-11-3-1-2-4-11/h5-8,11H,1-4,9-10H2,(H,20,22,23)(H2,19,21,24,25)
InChIKeyUWRCRPDXGAFJDO-UHFFFAOYSA-N
XLogP3.74
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 16587812
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 16587729
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16587895
N-cyclohexyl-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16587682
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-diethoxyphenyl)acetamide
CID 16587844
N-[(2-chlorophenyl)methyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18134468
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 16587654
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 16587661
N-(2-bromo-4-nitrophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16587589
N-(2-chloro-4,6-dimethylphenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16587784
N-(2-chloro-4-fluorophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16587623
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 18158341

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)carbamoyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-bromophenyl)carbamoyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16587889) is N-[(4-bromophenyl)carbamoyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-bromophenyl)carbamoyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-bromophenyl)carbamoyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1n[nH]c(CC2CCCC2)n1)NC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)carbamoyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UWRCRPDXGAFJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5O2S/c18-12-5-7-13(8-6-12)19-16(25)21-15(24)10-26-17-20-14(22-23-17)9-11-3-1-2-4-11/h5-8,11H,1-4,9-10H2,(H,20,22,23)(H2,19,21,24,25).
What are the key properties of N-[(4-bromophenyl)carbamoyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(4-bromophenyl)carbamoyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 438.35 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)carbamoyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16587889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).