N-[2,5-dihydroxy-4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]butanamide

C11H13N5O3S — CID 135587751

IUPACN-[2,5-dihydroxy-4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]butanamide
SMILESCCCC(=O)Nc1cc(O)c(-n2[nH]nnc2=S)cc1O
InChIInChI=1S/C11H13N5O3S/c1-2-3-10(19)12-6-4-9(18)7(5-8(6)17)16-11(20)13-14-15-16/h4-5,17-18H,2-3H2,1H3,(H,12,19)(H,13,15,20)
InChIKeyNULVDKCTIKRUAH-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.47
Rot. Bonds4

About N-[2,5-dihydroxy-4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]butanamide

N-[2,5-dihydroxy-4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]butanamide (PubChem CID 135587751) has the molecular formula C11H13N5O3S and a molecular weight of 295.32 g/mol. Its IUPAC name is N-[2,5-dihydroxy-4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]butanamide.

Molecular Properties

Compound NameN-[2,5-dihydroxy-4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]butanamide
PubChem CID135587751
Molecular FormulaC11H13N5O3S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC NameN-[2,5-dihydroxy-4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]butanamide
SMILESCCCC(=O)Nc1cc(O)c(-n2[nH]nnc2=S)cc1O
InChIInChI=1S/C11H13N5O3S/c1-2-3-10(19)12-6-4-9(18)7(5-8(6)17)16-11(20)13-14-15-16/h4-5,17-18H,2-3H2,1H3,(H,12,19)(H,13,15,20)
InChIKeyNULVDKCTIKRUAH-UHFFFAOYSA-N
XLogP1.47
TPSA116.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,5-dihydroxy-4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]butanamide?
The IUPAC name of N-[2,5-dihydroxy-4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]butanamide (CID 135587751) is N-[2,5-dihydroxy-4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]butanamide.
What is the SMILES notation for N-[2,5-dihydroxy-4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]butanamide?
The canonical SMILES for N-[2,5-dihydroxy-4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]butanamide is CCCC(=O)Nc1cc(O)c(-n2[nH]nnc2=S)cc1O.
What is the InChIKey of N-[2,5-dihydroxy-4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]butanamide?
The InChIKey is NULVDKCTIKRUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3S/c1-2-3-10(19)12-6-4-9(18)7(5-8(6)17)16-11(20)13-14-15-16/h4-5,17-18H,2-3H2,1H3,(H,12,19)(H,13,15,20).
What are the key properties of N-[2,5-dihydroxy-4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]butanamide?
N-[2,5-dihydroxy-4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]butanamide has a molecular weight of 295.32 g/mol, XLogP of 1.47, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-dihydroxy-4-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]butanamide is sourced from PubChem (CID 135587751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).