(E)-1-[1-(1-methyltetrazol-5-yl)sulfanyl-4-nitronaphthalen-2-yl]but-1-en-1-ol

C16H15N5O3S — CID 170760943

IUPAC(E)-1-[1-(1-methyltetrazol-5-yl)sulfanyl-4-nitronaphthalen-2-yl]but-1-en-1-ol
SMILESCC/C=C(/O)c1cc([N+](=O)[O-])c2ccccc2c1Sc1nnnn1C
InChIInChI=1S/C16H15N5O3S/c1-3-6-14(22)12-9-13(21(23)24)10-7-4-5-8-11(10)15(12)25-16-17-18-19-20(16)2/h4-9,22H,3H2,1-2H3/b14-6+
InChIKeyRDJYFOMFJTUYPG-MKMNVTDBSA-N
MW357.40 g/mol
LogP3.73
Rot. Bonds5

About (E)-1-[1-(1-methyltetrazol-5-yl)sulfanyl-4-nitronaphthalen-2-yl]but-1-en-1-ol

(E)-1-[1-(1-methyltetrazol-5-yl)sulfanyl-4-nitronaphthalen-2-yl]but-1-en-1-ol (PubChem CID 170760943) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is (E)-1-[1-(1-methyltetrazol-5-yl)sulfanyl-4-nitronaphthalen-2-yl]but-1-en-1-ol.

Molecular Properties

Compound Name(E)-1-[1-(1-methyltetrazol-5-yl)sulfanyl-4-nitronaphthalen-2-yl]but-1-en-1-ol
PubChem CID170760943
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Name(E)-1-[1-(1-methyltetrazol-5-yl)sulfanyl-4-nitronaphthalen-2-yl]but-1-en-1-ol
SMILESCC/C=C(/O)c1cc([N+](=O)[O-])c2ccccc2c1Sc1nnnn1C
InChIInChI=1S/C16H15N5O3S/c1-3-6-14(22)12-9-13(21(23)24)10-7-4-5-8-11(10)15(12)25-16-17-18-19-20(16)2/h4-9,22H,3H2,1-2H3/b14-6+
InChIKeyRDJYFOMFJTUYPG-MKMNVTDBSA-N
XLogP3.73
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-(1-methyltetrazol-5-yl)sulfanyl-4-nitronaphthalen-2-yl]but-1-en-1-ol?
The IUPAC name of (E)-1-[1-(1-methyltetrazol-5-yl)sulfanyl-4-nitronaphthalen-2-yl]but-1-en-1-ol (CID 170760943) is (E)-1-[1-(1-methyltetrazol-5-yl)sulfanyl-4-nitronaphthalen-2-yl]but-1-en-1-ol.
What is the SMILES notation for (E)-1-[1-(1-methyltetrazol-5-yl)sulfanyl-4-nitronaphthalen-2-yl]but-1-en-1-ol?
The canonical SMILES for (E)-1-[1-(1-methyltetrazol-5-yl)sulfanyl-4-nitronaphthalen-2-yl]but-1-en-1-ol is CC/C=C(/O)c1cc([N+](=O)[O-])c2ccccc2c1Sc1nnnn1C.
What is the InChIKey of (E)-1-[1-(1-methyltetrazol-5-yl)sulfanyl-4-nitronaphthalen-2-yl]but-1-en-1-ol?
The InChIKey is RDJYFOMFJTUYPG-MKMNVTDBSA-N. The full InChI is InChI=1S/C16H15N5O3S/c1-3-6-14(22)12-9-13(21(23)24)10-7-4-5-8-11(10)15(12)25-16-17-18-19-20(16)2/h4-9,22H,3H2,1-2H3/b14-6+.
What are the key properties of (E)-1-[1-(1-methyltetrazol-5-yl)sulfanyl-4-nitronaphthalen-2-yl]but-1-en-1-ol?
(E)-1-[1-(1-methyltetrazol-5-yl)sulfanyl-4-nitronaphthalen-2-yl]but-1-en-1-ol has a molecular weight of 357.40 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-(1-methyltetrazol-5-yl)sulfanyl-4-nitronaphthalen-2-yl]but-1-en-1-ol is sourced from PubChem (CID 170760943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).