N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C12H14ClN5O2S — CID 2649455

IUPACN-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2cccnc2Cl)n[nH]c1=O
InChIInChI=1S/C12H14ClN5O2S/c1-2-6-18-11(20)16-17-12(18)21-7-9(19)15-8-4-3-5-14-10(8)13/h3-5H,2,6-7H2,1H3,(H,15,19)(H,16,20)
InChIKeyPVEZZDWPAVCRGW-UHFFFAOYSA-N
MW327.80 g/mol
LogP1.76
Rot. Bonds6

About N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2649455) has the molecular formula C12H14ClN5O2S and a molecular weight of 327.80 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2649455
Molecular FormulaC12H14ClN5O2S
Molecular Weight327.80 g/mol
Exact Mass327.06
IUPAC NameN-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2cccnc2Cl)n[nH]c1=O
InChIInChI=1S/C12H14ClN5O2S/c1-2-6-18-11(20)16-17-12(18)21-7-9(19)15-8-4-3-5-14-10(8)13/h3-5H,2,6-7H2,1H3,(H,15,19)(H,16,20)
InChIKeyPVEZZDWPAVCRGW-UHFFFAOYSA-N
XLogP1.76
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
CID 2389900
2-{[5-hydroxy-4-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-morpholino-1-ethanone
CID 2814155
2-(4-Amino-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-N-(2-chloro-pyridin-3-yl)-acetamide
CID 135401612
2-{[5-hydroxy-4-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide
CID 2814342
N-(2-chloro-3-pyridinyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675491
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chloropyridin-3-yl)acetamide
CID 7760126
N-(2-chloro-3-pyridinyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 4597056
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
CID 2161074
N-(2-chloro-3-pyridinyl)-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9440172
N-(2-chlorophenyl)-2-{[5-hydroxy-4-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2814641
N-(3-acetyl-2-pyridin-2-yl-2H-1,3,4-thiadiazol-5-yl)acetamide
CID 3154245
3-{[(2-chloropyridin-3-yl)methyl]sulfanyl}-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 62897501

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2649455) is N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2cccnc2Cl)n[nH]c1=O.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is PVEZZDWPAVCRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O2S/c1-2-6-18-11(20)16-17-12(18)21-7-9(19)15-8-4-3-5-14-10(8)13/h3-5H,2,6-7H2,1H3,(H,15,19)(H,16,20).
What are the key properties of N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 327.80 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2649455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).