N-(cyclopropylcarbamoyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C12H19N5O4S — CID 9375887

IUPACN-(cyclopropylcarbamoyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCCn1c(SCC(=O)NC(=O)NC2CC2)n[nH]c1=O
InChIInChI=1S/C12H19N5O4S/c1-21-6-2-5-17-11(20)15-16-12(17)22-7-9(18)14-10(19)13-8-3-4-8/h8H,2-7H2,1H3,(H,15,20)(H2,13,14,18,19)
InChIKeyYIBNIKIVPSPDIO-UHFFFAOYSA-N
MW329.38 g/mol
LogP-0.31
Rot. Bonds8

About N-(cyclopropylcarbamoyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(cyclopropylcarbamoyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 9375887) has the molecular formula C12H19N5O4S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-(cyclopropylcarbamoyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(cyclopropylcarbamoyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID9375887
Molecular FormulaC12H19N5O4S
Molecular Weight329.38 g/mol
Exact Mass329.12
IUPAC NameN-(cyclopropylcarbamoyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCCn1c(SCC(=O)NC(=O)NC2CC2)n[nH]c1=O
InChIInChI=1S/C12H19N5O4S/c1-21-6-2-5-17-11(20)15-16-12(17)22-7-9(18)14-10(19)13-8-3-4-8/h8H,2-7H2,1H3,(H,15,20)(H2,13,14,18,19)
InChIKeyYIBNIKIVPSPDIO-UHFFFAOYSA-N
XLogP-0.31
TPSA118.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 9375858
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 46794283
2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 55323166
2-[[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 9375935
2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 40689222
tert-butyl (3R)-3-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyrrolidine-1-carboxylate
CID 99811282
N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8630507
N-cyclooctyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2650358
N-acetyl-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9377328
N-[4-(2-chlorophenoxy)phenyl]-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41471933
methyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzoate
CID 55844407
3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 30665478

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylcarbamoyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(cyclopropylcarbamoyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 9375887) is N-(cyclopropylcarbamoyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(cyclopropylcarbamoyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(cyclopropylcarbamoyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCCn1c(SCC(=O)NC(=O)NC2CC2)n[nH]c1=O.
What is the InChIKey of N-(cyclopropylcarbamoyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YIBNIKIVPSPDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4S/c1-21-6-2-5-17-11(20)15-16-12(17)22-7-9(18)14-10(19)13-8-3-4-8/h8H,2-7H2,1H3,(H,15,20)(H2,13,14,18,19).
What are the key properties of N-(cyclopropylcarbamoyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(cyclopropylcarbamoyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 329.38 g/mol, XLogP of -0.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylcarbamoyl)-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 9375887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).