2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C19H35N5O3S2 — CID 2999785

IUPAC2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCCCn1c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)nnc1C(CC)N(C)C
InChIInChI=1S/C19H35N5O3S2/c1-6-9-11-24-18(16(7-2)22(4)5)20-21-19(24)28-13-17(25)23(8-3)15-10-12-29(26,27)14-15/h15-16H,6-14H2,1-5H3
InChIKeyQRDZBHKGPVQDNL-UHFFFAOYSA-N
MW445.66 g/mol
LogP2.22
Rot. Bonds11

About 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 2999785) has the molecular formula C19H35N5O3S2 and a molecular weight of 445.66 g/mol. Its IUPAC name is 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID2999785
Molecular FormulaC19H35N5O3S2
Molecular Weight445.66 g/mol
Exact Mass445.22
IUPAC Name2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCCCn1c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)nnc1C(CC)N(C)C
InChIInChI=1S/C19H35N5O3S2/c1-6-9-11-24-18(16(7-2)22(4)5)20-21-19(24)28-13-17(25)23(8-3)15-10-12-29(26,27)14-15/h15-16H,6-14H2,1-5H3
InChIKeyQRDZBHKGPVQDNL-UHFFFAOYSA-N
XLogP2.22
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.66
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 2999785) is 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCCCn1c(SCC(=O)N(CC)C2CCS(=O)(=O)C2)nnc1C(CC)N(C)C.
What is the InChIKey of 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is QRDZBHKGPVQDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O3S2/c1-6-9-11-24-18(16(7-2)22(4)5)20-21-19(24)28-13-17(25)23(8-3)15-10-12-29(26,27)14-15/h15-16H,6-14H2,1-5H3.
What are the key properties of 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 445.66 g/mol, XLogP of 2.22, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 2999785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).