N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-chloropropanamide

C11H19ClN4OS — CID 67829990

IUPACN-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-chloropropanamide
SMILESCC(C)(C)c1nc(SCCNC(=O)CCCl)n[nH]1
InChIInChI=1S/C11H19ClN4OS/c1-11(2,3)9-14-10(16-15-9)18-7-6-13-8(17)4-5-12/h4-7H2,1-3H3,(H,13,17)(H,14,15,16)
InChIKeyDLVWIDBDPADFBE-UHFFFAOYSA-N
MW290.82 g/mol
LogP1.94
Rot. Bonds6

About N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-chloropropanamide

N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-chloropropanamide (PubChem CID 67829990) has the molecular formula C11H19ClN4OS and a molecular weight of 290.82 g/mol. Its IUPAC name is N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-chloropropanamide.

Molecular Properties

Compound NameN-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-chloropropanamide
PubChem CID67829990
Molecular FormulaC11H19ClN4OS
Molecular Weight290.82 g/mol
Exact Mass290.10
IUPAC NameN-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-chloropropanamide
SMILESCC(C)(C)c1nc(SCCNC(=O)CCCl)n[nH]1
InChIInChI=1S/C11H19ClN4OS/c1-11(2,3)9-14-10(16-15-9)18-7-6-13-8(17)4-5-12/h4-7H2,1-3H3,(H,13,17)(H,14,15,16)
InChIKeyDLVWIDBDPADFBE-UHFFFAOYSA-N
XLogP1.94
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-chloropropanamide?
The IUPAC name of N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-chloropropanamide (CID 67829990) is N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-chloropropanamide.
What is the SMILES notation for N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-chloropropanamide?
The canonical SMILES for N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-chloropropanamide is CC(C)(C)c1nc(SCCNC(=O)CCCl)n[nH]1.
What is the InChIKey of N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-chloropropanamide?
The InChIKey is DLVWIDBDPADFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN4OS/c1-11(2,3)9-14-10(16-15-9)18-7-6-13-8(17)4-5-12/h4-7H2,1-3H3,(H,13,17)(H,14,15,16).
What are the key properties of N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-chloropropanamide?
N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-chloropropanamide has a molecular weight of 290.82 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-chloropropanamide is sourced from PubChem (CID 67829990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).