4-[[7-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one;hydrochloride

C25H24ClN9O2S2 — CID 171357367

IUPAC4-[[7-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one;hydrochloride
SMILESCc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3cc(=O)oc4c3ccc3ccccc34)nc2n1.Cl
InChIInChI=1S/C25H23N9O2S2.ClH/c1-15-12-20(38-25-28-30-31-33(25)11-10-32(2)3)34-23(26-15)27-24(29-34)37-14-17-13-21(35)36-22-18-7-5-4-6-16(18)8-9-19(17)22;/h4-9,12-13H,10-11,14H2,1-3H3;1H
InChIKeyIJMLMHKSRIVTHG-UHFFFAOYSA-N
MW582.12 g/mol
LogP4.11
Rot. Bonds8

About 4-[[7-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one;hydrochloride

4-[[7-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one;hydrochloride (PubChem CID 171357367) has the molecular formula C25H24ClN9O2S2 and a molecular weight of 582.12 g/mol. Its IUPAC name is 4-[[7-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one;hydrochloride.

Molecular Properties

Compound Name4-[[7-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one;hydrochloride
PubChem CID171357367
Molecular FormulaC25H24ClN9O2S2
Molecular Weight582.12 g/mol
Exact Mass581.12
IUPAC Name4-[[7-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one;hydrochloride
SMILESCc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3cc(=O)oc4c3ccc3ccccc34)nc2n1.Cl
InChIInChI=1S/C25H23N9O2S2.ClH/c1-15-12-20(38-25-28-30-31-33(25)11-10-32(2)3)34-23(26-15)27-24(29-34)37-14-17-13-21(35)36-22-18-7-5-4-6-16(18)8-9-19(17)22;/h4-9,12-13H,10-11,14H2,1-3H3;1H
InChIKeyIJMLMHKSRIVTHG-UHFFFAOYSA-N
XLogP4.11
TPSA120.13 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.12
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one;hydrochloride?
The IUPAC name of 4-[[7-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one;hydrochloride (CID 171357367) is 4-[[7-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one;hydrochloride.
What is the SMILES notation for 4-[[7-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one;hydrochloride?
The canonical SMILES for 4-[[7-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one;hydrochloride is Cc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3cc(=O)oc4c3ccc3ccccc34)nc2n1.Cl.
What is the InChIKey of 4-[[7-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one;hydrochloride?
The InChIKey is IJMLMHKSRIVTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N9O2S2.ClH/c1-15-12-20(38-25-28-30-31-33(25)11-10-32(2)3)34-23(26-15)27-24(29-34)37-14-17-13-21(35)36-22-18-7-5-4-6-16(18)8-9-19(17)22;/h4-9,12-13H,10-11,14H2,1-3H3;1H.
What are the key properties of 4-[[7-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one;hydrochloride?
4-[[7-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one;hydrochloride has a molecular weight of 582.12 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one;hydrochloride is sourced from PubChem (CID 171357367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).